N,N-dimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]aniline

• ChemBase编号: 687169
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H27N3O/c1-17-8-4-5-11-20(17)23-12-7-13-24(15-14-23)21(25)18-9-6-10-19(16-18)22(2)3/h4-6,8-11,16H,7,12-15H2,1-3H3
• InChIKey: XGODCICWGRAZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.556914
• LogD (pH = 7.4): 3.6889617
• Log P: 3.690903
• 摩尔折射率: 105.8136 cm^3
• 极化性: 38.97118 Å^3
• 极化表面积: 26.79 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: 1
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3