2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 596388
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1C(C(=O)N2CCN(CC(=O)N(C)C)CCC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H25ClN4O2/c1-21(2)17(24)12-22-6-3-7-23(9-8-22)18(25)16-11-13-10-14(19)4-5-15(13)20-16/h4-5,10,16,20H,3,6-9,11-12H2,1-2H3
• InChIKey: UAIWKILWNBEBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
• 别名: 2-{4-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.735688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80593383
• LogD (pH = 7.4): 0.36181635
• Log P: 0.44577837
• 摩尔折射率: 100.4274 cm^3
• 极化性: 37.93042 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3