2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 659418
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H29N3O/c1-24(2)22-11-6-5-10-21(22)23(27)26-13-7-12-25(14-15-26)20-16-18-8-3-4-9-19(18)17-20/h3-6,8-11,20H,7,12-17H2,1-2H3
• InChIKey: FNYDMSZBFCVZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-N,N-dimethylaniline
• 别名: (2-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50321347
• LogD (pH = 7.4): 2.2502282
• Log P: 3.3991513
• 摩尔折射率: 112.6213 cm^3
• 极化性: 42.23993 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3