5-{[benzyl(methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 638791
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1(O)CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-23(13-16-8-4-2-5-9-16)14-17-12-18(22-26-17)19(24)21-15-20(25)10-6-3-7-11-20/h2,4-5,8-9,12,25H,3,6-7,10-11,13-15H2,1H3,(H,21,24)
• InChIKey: ZFIBPRFUEFHFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.179859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8522797
• LogD (pH = 7.4): 2.2541072
• Log P: 2.4167662
• 摩尔折射率: 101.332 cm^3
• 极化性: 38.58111 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.02
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7