2-methyl-4-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 479063
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H32N2O2/c1-19-7-4-5-8-22(19)25-15-6-16-26(18-17-25)23(27)21-11-9-20(10-12-21)13-14-24(2,3)28/h4-5,7-12,28H,6,13-18H2,1-3H3
• InChIKey: XYXLUEPKXDDTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1191964
• LogD (pH = 7.4): 4.2440424
• Log P: 4.245891
• 摩尔折射率: 116.6139 cm^3
• 极化性: 43.89619 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5