N,N,3-trimethyl-4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 610213
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(c1cc(c(NC(=O)NCC2(c3ccccc3)CCCC2)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-15-18(21(27)26(2)3)11-12-20(17)25-22(28)24-16-23(13-7-8-14-23)19-9-5-4-6-10-19/h4-6,9-12,15H,7-8,13-14,16H2,1-3H3,(H2,24,25,28)
• InChIKey: VRSYPZMSZMBMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3-trimethyl-4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,3-trimethyl-4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)benzamide
• 别名: N,N,3-trimethyl-4-[({[(1-phenylcyclopentyl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.097562
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.09402
• LogD (pH = 7.4): 4.094019
• Log P: 4.09402
• 摩尔折射率: 114.0445 cm^3
• 极化性: 42.69399 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5