4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase编号: 530490
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(Nc1c(cc(C(=O)N(C)C)cc1)C)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-12-16(18(23)22(3)4)10-11-17(13)21-19(24)20-14(2)15-8-6-5-7-9-15/h8,10-12,14H,5-7,9H2,1-4H3,(H2,20,21,24)
• InChIKey: UTIGWWXXANVHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC传统名: 4-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• 别名: 4-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)-N,N,3-trimethylbenzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 3.04

JChem

• 摩尔折射率: 99.3442 cm^3
• 极化性: 36.541122 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.055619
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.115733
• LogD (pH = 7.4): 3.1157322
• Log P: 3.1157331