5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide

• ChemBase编号: 640511
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N)cc(NC(=O)N(CC2CC2)CCC2=CCCCC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-10-9-17(13-18(19)20(22)25)23-21(26)24(14-16-7-8-16)12-11-15-5-3-2-4-6-15/h5,9-10,13,16H,2-4,6-8,11-12,14H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: OZPCPKYMPZIFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide
• IUPAC传统名: 5-({[2-(cyclohex-1-en-1-yl)ethyl](cyclopropylmethyl)carbamoyl}amino)-2-methoxybenzamide
• 别名: 5-({[(2-cyclohex-1-en-1-ylethyl)(cyclopropylmethyl)amino]carbonyl}amino)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.174111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8736277
• LogD (pH = 7.4): 2.873628
• Log P: 2.873628
• 摩尔折射率: 108.1477 cm^3
• 极化性: 40.257122 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8