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

• ChemBase编号: 551527
• 分子式: C30H29NO6S
• 平均质量: 531.61936
• 单一同位素质量: 531.17155865
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2)OC
• InChI: InChI=1S/C30H29NO6S/c1-33-21-7-8-26(34-2)24(15-21)30(32)31-10-12-36-29-20(16-31)13-19(14-27(29)37-22-9-11-35-17-22)25-18-38-28-6-4-3-5-23(25)28/h3-8,13-15,18,22H,9-12,16-17H2,1-2H3
• InChIKey: KABFSMMDTVBELD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6179776
• LogD (pH = 7.4): 4.617978
• Log P: 4.617978
• 摩尔折射率: 145.5126 cm^3
• 极化性: 58.37284 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.8
• LOG S: -5.81
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4