N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 543916
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCN(CCC1)C)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H26N4O/c1-4-22-14(2)12-15-13-16(6-7-17(15)22)19-18(23)21-9-5-8-20(3)10-11-21/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,19,23)
• InChIKey: XBTTWXFQMNSIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-ethyl-2-methylindol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.36117882
• LogD (pH = 7.4): 1.4035032
• Log P: 2.1106493
• 摩尔折射率: 96.1881 cm^3
• 极化性: 36.9336 Å^3
• 极化表面积: 40.51 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: 2.5
• LOG S: -3.63
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 2