5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 713453
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1(O)CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H27N3O4/c1-21(2)16(22)14-11-13(7-8-15(14)25-3)20-17(23)19-12-18(24)9-5-4-6-10-18/h7-8,11,24H,4-6,9-10,12H2,1-3H3,(H2,19,20,23)
• InChIKey: YZFTWCIYWCBLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC传统名: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• 别名: 5-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]-2-methoxy-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.711481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.274345
• LogD (pH = 7.4): 1.2743449
• Log P: 1.2743452
• 摩尔折射率: 97.0255 cm^3
• 极化性: 36.355743 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.39
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5