N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 775205
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc(c2occc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H21N3O3/c1-14-12-17(22-26-14)18-8-2-3-10-23(18)20(24)21-16-7-4-6-15(13-16)19-9-5-11-25-19/h4-7,9,11-13,18H,2-3,8,10H2,1H3,(H,21,24)
• InChIKey: YHGHGVHNXLSGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4646077
• LogD (pH = 7.4): 3.4646082
• Log P: 3.464609
• 摩尔折射率: 99.4876 cm^3
• 极化性: 38.130947 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 3