7-(3-chlorophenyl)-4-(pyridine-3-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 722982
• 分子式: C26H21ClN2O3S
• 平均质量: 476.97454
• 单一同位素质量: 476.09614122
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H21ClN2O3S/c27-23-5-1-3-19(12-23)21-11-22-15-29(26(30)20-4-2-7-28-14-20)8-9-31-25(22)24(13-21)32-16-18-6-10-33-17-18/h1-7,10-14,17H,8-9,15-16H2
• InChIKey: CTKDHKDQOIWVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(pyridine-3-carbonyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(pyridine-3-carbonyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(3-pyridinylcarbonyl)-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.042445
• LogD (pH = 7.4): 5.047294
• Log P: 5.0473566
• 摩尔折射率: 130.0023 cm^3
• 极化性: 50.88604 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.81
• LOG S: -6.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5