7-(5-chloropyridin-2-yl)-4-(3,5-dimethoxybenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 324766
• 分子式: C24H23ClN2O5
• 平均质量: 454.90282
• 单一同位素质量: 454.12954953
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(OC)cc(c1)OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H23ClN2O5/c1-29-19-9-16(10-20(12-19)30-2)24(28)27-6-7-32-23-17(14-27)8-15(11-22(23)31-3)21-5-4-18(25)13-26-21/h4-5,8-13H,6-7,14H2,1-3H3
• InChIKey: BUGHRLDMZPLDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(3,5-dimethoxybenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(3,5-dimethoxybenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-4-(3,5-dimethoxybenzoyl)-9-methoxy-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): 3.6124935
• LogD (pH = 7.4): 3.6129436
• Log P: 3.6129494
• 摩尔折射率: 120.8383 cm^3
• 极化性: 47.71107 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.99
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2