(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Thuốc Gốc
Small Molecule
CTHH: C17H19N3O2S
PTK: 329.417
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
329.417
Monoisotopic mass
329.119797557
InChI
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
InChI Key
InChIKey=UDFXWCLBONUMNA-CYBMUJFWSA-N
IUPAC Name
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
Traditional IUPAC Name
(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine
SMILES
[H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1
Độ hòa tan
1.86e-02 g/l
logP
2
logS
-4.2
pKa (strongest acidic)
17.21
pKa (Strongest Basic)
9.18
PSA
68.87 Å2
Refractivity
90.38 m3·mol-1
Polarizability
35.16 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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