4-cyano-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 531568
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(Cc1ccc(cc1)C)CCC1=CCCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(Cc1ccc(cc1)C)CCC1=CCCCC1)C
• InChI: InChI=1S/C23H27N3O/c1-18-8-10-20(11-9-18)17-26(13-12-19-6-4-3-5-7-19)23(27)22-14-21(15-24)16-25(22)2/h6,8-11,14,16H,3-5,7,12-13,17H2,1-2H3
• InChIKey: OGDVHFAXDPAZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-methyl-N-[(4-methylphenyl)methyl]pyrrole-2-carboxamide
• 别名: 4-cyano-N-(2-cyclohex-1-en-1-ylethyl)-1-methyl-N-(4-methylbenzyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6641088
• LogD (pH = 7.4): 4.6641088
• Log P: 4.6641088
• 摩尔折射率: 111.1112 cm^3
• 极化性: 41.43639 Å^3
• 极化表面积: 49.03 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: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.4
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 6