4-cyclohexanecarbonyl-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 737988
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H29NO4/c1-27-21-10-6-9-18(14-21)19-13-20-16-25(24(26)17-7-4-3-5-8-17)11-12-29-23(20)22(15-19)28-2/h6,9-10,13-15,17H,3-5,7-8,11-12,16H2,1-2H3
• InChIKey: MTYXJLIHZMGPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-9-methoxy-7-(3-methoxyphenyl)-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): 4.2577252
• LogD (pH = 7.4): 4.2577257
• Log P: 4.2577257
• 摩尔折射率: 112.6309 cm^3
• 极化性: 45.152924 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.38
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2