7-(5-chloro-2-methoxyphenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 552963
• 分子式: C25H30ClNO5
• 平均质量: 459.9624
• 单一同位素质量: 459.18125075
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H30ClNO5/c1-25(2)14-16(7-9-32-25)24(28)27-8-10-31-23-18(15-27)11-17(12-22(23)30-4)20-13-19(26)5-6-21(20)29-3/h5-6,11-13,16H,7-10,14-15H2,1-4H3
• InChIKey: ZQSGKILBZIKEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-9-methoxy-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): 3.8664248
• LogD (pH = 7.4): 3.8664258
• Log P: 3.8664258
• 摩尔折射率: 124.0412 cm^3
• 极化性: 49.541424 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.24
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2