N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 388386
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C21H26N2O4/c1-23(13-21(14-24)8-9-21)20(25)19-11-18(27-22-19)12-26-17-7-6-15-4-2-3-5-16(15)10-17/h6-7,10-11,24H,2-5,8-9,12-14H2,1H3
• InChIKey: AWQLZIJIRLEAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.838498
• LogD (pH = 7.4): 2.838498
• Log P: 2.838498
• 摩尔折射率: 102.5501 cm^3
• 极化性: 38.711395 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7