N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide

• ChemBase编号: 666154
• 分子式: C19H23ClN4O4
• 平均质量: 406.86332
• 单一同位素质量: 406.14078292
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C)Cl
• InChI: InChI=1S/C19H23ClN4O4/c1-12-8-16(23-28-12)18(25)21-10-13-4-3-7-24(11-13)19(26)22-15-9-14(20)5-6-17(15)27-2/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NKLHRUQZVNQZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.628896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1074493
• LogD (pH = 7.4): 2.1074255
• Log P: 2.1074495
• 摩尔折射率: 107.0941 cm^3
• 极化性: 39.514038 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.6
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4