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

• ChemBase编号: 665373
• 分子式: C20H17N5O3S
• 平均质量: 407.44568
• 单一同位素质量: 407.10521043
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)Cc2nnn[nH]2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)Cc1nnn[nH]1
• InChI: InChI=1S/C20H17N5O3S/c26-16-8-12(15-11-29-17-4-2-1-3-14(15)17)7-13-10-25(5-6-28-20(13)16)19(27)9-18-21-23-24-22-18/h1-4,7-8,11,26H,5-6,9-10H2,(H,21,22,23,24)
• InChIKey: AGIGOBJNLOXCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-(1H-tetrazol-5-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 4.250305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3828845
• LogD (pH = 7.4): 0.89732933
• Log P: 2.4997
• 摩尔折射率: 110.283 cm^3
• 极化性: 43.05963 Å^3
• 极化表面积: 104.23 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: 2
• Log P: 3.15
• LOG S: -4.86
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 3