7-(1-benzothiophen-3-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 325725
• 分子式: C29H26N4O3S
• 平均质量: 510.60674
• 单一同位素质量: 510.17256171
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OCc2ncccc2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2)C
• InChI: InChI=1S/C29H26N4O3S/c1-19-13-25(32(2)31-19)29(34)33-11-12-35-28-21(16-33)14-20(24-18-37-27-9-4-3-8-23(24)27)15-26(28)36-17-22-7-5-6-10-30-22/h3-10,13-15,18H,11-12,16-17H2,1-2H3
• InChIKey: DDGSMKCZXUWOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-(2-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• Log P: 5.16
• LOG S: -7.99
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 154.282 cm^3
• 极化性: 56.887886 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.091605
• LogD (pH = 7.4): 4.0994964
• Log P: 4.099598