1-[({[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 462457
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cc(no1)CNC(=O)CN1CCC(C(=O)N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H24N4O4/c1-26-16-4-2-3-14(9-16)17-10-15(22-27-17)11-21-18(24)12-23-7-5-13(6-8-23)19(20)25/h2-4,9-10,13H,5-8,11-12H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: XQKLHTZXSXEVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-({[5-(3-methoxyphenyl)-3-isoxazolyl]methyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.397612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7002491
• LogD (pH = 7.4): -0.25445873
• Log P: -0.068900116
• 摩尔折射率: 100.005 cm^3
• 极化性: 39.579422 Å^3
• 极化表面积: 110.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.05
• 极化表面积: 110.69 Å^2