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

• ChemBase编号: 576412
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(OC)ccc1OC)c1ccc(cc1)C
• InChI: InChI=1S/C26H29NO4/c1-18-5-7-19(8-6-18)20-13-22-17-27(11-12-31-26(22)25(15-20)30-4)16-21-14-23(28-2)9-10-24(21)29-3/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: IJXQCJHSAVASMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-dimethoxybenzyl)-9-methoxy-7-(4-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): 3.6288455
• LogD (pH = 7.4): 4.8891125
• Log P: 4.9975524
• 摩尔折射率: 123.2745 cm^3
• 极化性: 49.05064 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: 5.84
• LOG S: -4.54
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3