dimethyl[(4-{[3-(2-methylphenyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 549923
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(CC(CN(C)C)COCC1)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H30N2O/c1-18-7-4-5-10-22(18)21-9-6-8-19(13-21)15-24-11-12-25-17-20(16-24)14-23(2)3/h4-10,13,20H,11-12,14-17H2,1-3H3
• InChIKey: JJEMHHIXXFEFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[3-(2-methylphenyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[3-(2-methylphenyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-{4-[(2'-methylbiphenyl-3-yl)methyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1467606
• LogD (pH = 7.4): 1.4352874
• Log P: 3.9292192
• 摩尔折射率: 106.4291 cm^3
• 极化性: 42.757328 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.51
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5