N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 679504
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)noc(c1)CN1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1noc(c1)CN1CCOCC1)C1CC1
• InChI: InChI=1S/C19H23N3O4/c23-16-3-1-2-14(10-16)12-22(15-4-5-15)19(24)18-11-17(26-20-18)13-21-6-8-25-9-7-21/h1-3,10-11,15,23H,4-9,12-13H2
• InChIKey: LUYAJAPMCYZLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3804
• LogD (pH = 7.4): 1.544228
• Log P: 1.5510037
• 摩尔折射率: 97.2992 cm^3
• 极化性: 36.72187 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -1.39
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6