2,8-dimethyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase编号: 713220
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCN(CC2)c2ccccc2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H27N3O/c1-17-8-4-5-11-22(17)26-12-7-13-27(15-14-26)24(28)21-16-19(3)25-23-18(2)9-6-10-20(21)23/h4-6,8-11,16H,7,12-15H2,1-3H3
• InChIKey: OSDJSHUCVMVQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2547536
• LogD (pH = 7.4): 4.383408
• Log P: 4.3853054
• 摩尔折射率: 114.939 cm^3
• 极化性: 44.335453 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2