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

• ChemBase编号: 511374
• 分子式: C24H28ClNO4
• 平均质量: 429.93642
• 单一同位素质量: 429.17068606
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCOC(C1)(C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClNO4/c1-24(2)14-17(7-9-30-24)23(27)26-8-10-29-22-19(15-26)11-18(13-21(22)28-3)16-5-4-6-20(25)12-16/h4-6,11-13,17H,7-10,14-15H2,1-3H3
• InChIKey: LIHIPZIWAOFOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.024096
• LogD (pH = 7.4): 4.024097
• Log P: 4.024097
• 摩尔折射率: 117.578 cm^3
• 极化性: 47.021614 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.27
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2