(3R,5S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 736774
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c1(cc(no1)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)c1occc1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H24N4O5/c24-18(21-12-15-9-17(28-22-15)16-2-1-5-27-16)13-8-14(11-20-10-13)19(25)23-3-6-26-7-4-23/h1-2,5,9,13-14,20H,3-4,6-8,10-12H2,(H,21,24)/t13-,14+/m1/s1
• InChIKey: QJQZUJAEYBNOCH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.616486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.983641
• LogD (pH = 7.4): -2.5075343
• Log P: -0.9486023
• 摩尔折射率: 99.3532 cm^3
• 极化性: 39.4775 Å^3
• 极化表面积: 109.84 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: 7
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.79
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5