7-(1-benzothiophen-3-yl)-4-(3-methoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 636357
• 分子式: C29H27NO5S
• 平均质量: 501.59338
• 单一同位素质量: 501.16099397
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2cc(OC)ccc2)C3)csc2c1cccc2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C29H27NO5S/c1-32-22-6-4-5-19(14-22)29(31)30-10-12-34-28-21(16-30)13-20(15-26(28)35-23-9-11-33-17-23)25-18-36-27-8-3-2-7-24(25)27/h2-8,13-15,18,23H,9-12,16-17H2,1H3
• InChIKey: LUDQSEOMYXJIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3-methoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3-methoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3-methoxybenzoyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.775649
• LogD (pH = 7.4): 4.775649
• Log P: 4.775649
• 摩尔折射率: 139.0494 cm^3
• 极化性: 55.860214 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 5.78
• LOG S: -5.99
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4