5-cyclopropyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 435300
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cnoc1C1CC1)NCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c25-19(21-7-8-24-9-11-27-12-10-24)15-3-1-2-4-17(15)23-20(26)16-13-22-28-18(16)14-5-6-14/h1-4,13-14H,5-12H2,(H,21,25)(H,23,26)
• InChIKey: QMXSROMLSOUHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)-1,2-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.000757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9808765
• LogD (pH = 7.4): 1.5615131
• Log P: 1.5774671
• 摩尔折射率: 106.4453 cm^3
• 极化性: 39.07376 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.82
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7