[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
Thuốc Gốc
Small Molecule
CTHH: C17H23ClN2O4
PTK: 354.829
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
354.829
Monoisotopic mass
354.134634941
InChI
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChI Key
InChIKey=GBHYPZDGTWSQFR-AWEZNQCLSA-N
IUPAC Name
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
Traditional IUPAC Name
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
SMILES
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O
Độ hòa tan
1.34e-02 g/l
logP
4.2
logS
-4.4
pKa (strongest acidic)
11.96
pKa (Strongest Basic)
-6.2
PSA
84.5 Å2
Refractivity
94.03 m3·mol-1
Polarizability
35.67 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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