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

• ChemBase编号: 687668
• 分子式: C20H17N5O3S
• 平均质量: 407.44568
• 单一同位素质量: 407.10521043
• SMILES: n1(nncn1)CC(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)Cn1nncn1
• InChI: InChI=1S/C20H17N5O3S/c26-17-8-13(16-11-29-18-4-2-1-3-15(16)18)7-14-9-24(5-6-28-20(14)17)19(27)10-25-22-12-21-23-25/h1-4,7-8,11-12,26H,5-6,9-10H2
• InChIKey: YUNTZHBDJKGZEH-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-(2H-1,2,3,4-tetrazol-2-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-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-(2H-tetrazol-2-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.597992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5896845
• LogD (pH = 7.4): 2.586994
• Log P: 2.589719
• 摩尔折射率: 120.4893 cm^3
• 极化性: 43.0502 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: 4.13
• LOG S: -5.7
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3