N-cyclohexyl-3-[(6-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide

• ChemBase编号: 620905
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c1-23-17-13-16(26-2)9-8-14(17)12-18(23)20(25)21-11-10-19(24)22-15-6-4-3-5-7-15/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: MNPOKVCDLXTKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(6-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(6-methoxy-1-methylindol-2-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.423365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.06333
• LogD (pH = 7.4): 2.0633302
• Log P: 2.0633302
• 摩尔折射率: 100.8741 cm^3
• 极化性: 39.69865 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6