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

• ChemBase编号: 485821
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO2/c1-14-10-16(8-9-18(14)21-3)12-20-11-15(2)22-19-7-5-4-6-17(19)13-20/h4-10,15H,11-13H2,1-3H3
• InChIKey: SHVADMUZIRGVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(4-methoxy-3-methylbenzyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7217361
• LogD (pH = 7.4): 3.470006
• Log P: 4.082245
• 摩尔折射率: 89.6307 cm^3
• 极化性: 34.903175 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.2
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 2