4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 637216
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)cc(c1)OC)c1ccccc1C
• InChI: InChI=1S/C26H29NO4/c1-18-7-5-6-8-24(18)20-13-21-17-27(9-10-31-26(21)25(14-20)30-4)16-19-11-22(28-2)15-23(12-19)29-3/h5-8,11-15H,9-10,16-17H2,1-4H3
• InChIKey: JSTQWFNVBKQAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-dimethoxybenzyl)-9-methoxy-7-(2-methylphenyl)-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): 3.4899855
• LogD (pH = 7.4): 4.8525543
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.05216 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.54
• LOG S: -4.35
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3