7-(1-benzothiophen-3-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 436402
• 分子式: C27H31NO4S
• 平均质量: 465.60434
• 单一同位素质量: 465.19737948
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)C2CC(OCC2)(C)C)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C27H31NO4S/c1-4-30-23-14-19(22-17-33-24-8-6-5-7-21(22)24)13-20-16-28(10-12-31-25(20)23)26(29)18-9-11-32-27(2,3)15-18/h5-8,13-14,17-18H,4,9-12,15-16H2,1-3H3
• InChIKey: DRWGFYRUIILKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2,2-dimethyloxane-4-carbonyl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-ethoxy-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): 4.652884
• LogD (pH = 7.4): 4.652885
• Log P: 4.652885
• 摩尔折射率: 130.8619 cm^3
• 极化性: 53.184826 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -6.45
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2