1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 731857
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H27N3O/c1-15-14-16-8-5-6-9-17(16)22(15)13-11-20-19(23)18-10-4-3-7-12-21(18)2/h5-6,8-9,14,18H,3-4,7,10-13H2,1-2H3,(H,20,23)
• InChIKey: OOLZKOMBVFRIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methylindol-1-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.92118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26785907
• LogD (pH = 7.4): 2.0419588
• Log P: 2.9154975
• 摩尔折射率: 94.5018 cm^3
• 极化性: 37.757343 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.16
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4