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

• ChemBase编号: 787738
• 分子式: C30H29NO6S
• 平均质量: 531.61936
• 单一同位素质量: 531.17155865
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)c2cc(cc(c2)OC)OC)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C30H29NO6S/c1-33-23-12-20(13-24(15-23)34-2)30(32)31-8-10-36-29-21(16-31)11-19(14-27(29)37-22-7-9-35-17-22)26-18-38-28-6-4-3-5-25(26)28/h3-6,11-15,18,22H,7-10,16-17H2,1-2H3
• InChIKey: LDARBUYOMQDDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3,5-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3,5-dimethoxybenzoyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(3,5-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: 58.37166 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: -6.08
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4