1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 343917
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-3-20-8-9-21(7-6-15(20)22)17(23)16-11(2)13-10-12(18)4-5-14(13)19-16/h4-5,10,19H,3,6-9H2,1-2H3
• InChIKey: VTSGWPYHKDZKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-ethyl-1,4-diazepan-5-one
• 别名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.401723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9481559
• LogD (pH = 7.4): 1.9481556
• Log P: 1.948156
• 摩尔折射率: 90.919 cm^3
• 极化性: 35.37322 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 3.07
• LOG S: -3.58
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1