N-methyl-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxamide

• ChemBase编号: 429412
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H29N3O2/c1-13-8-9-14(2)19-18(13)16(15(3)23-19)12-17(25)24-21(20(26)22-4)10-6-5-7-11-21/h8-9,23H,5-7,10-12H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: FEPIARPZNLBSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]cyclohexane-1-carboxamide
• 别名: N-methyl-1-{[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.909493
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.275028
• LogD (pH = 7.4): 3.2750268
• Log P: 3.275028
• 摩尔折射率: 104.2606 cm^3
• 极化性: 40.92784 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4