(2S)-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 505965
• 分子式: C19H18ClN5O3
• 平均质量: 399.83092
• 单一同位素质量: 399.10981714
• SMILES: n1(nnnc1)[C@H](C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C19H18ClN5O3/c1-12(25-11-21-22-23-25)19(27)24-5-6-28-18-15(10-24)7-14(9-17(18)26)13-3-2-4-16(20)8-13/h2-4,7-9,11-12,26H,5-6,10H2,1H3/t12-/m0/s1
• InChIKey: YNXGHPAEUXOKRV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3828192
• LogD (pH = 7.4): 2.3803792
• Log P: 2.3828504
• 摩尔折射率: 116.7574 cm^3
• 极化性: 40.627937 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.01
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3