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

• ChemBase编号: 523020
• 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)NCC1(CC1)COC
• Canonical SMILES: COCC1(CNC(=O)c2noc(c2)COc2ccc3c(c2)CCCC3)CC1
• InChI: InChI=1S/C21H26N2O4/c1-25-14-21(8-9-21)13-22-20(24)19-11-18(27-23-19)12-26-17-7-6-15-4-2-3-5-16(15)10-17/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H,22,24)
• InChIKey: YPTGTOUPHQJKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.172821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2579484
• LogD (pH = 7.4): 3.257942
• Log P: 3.2579486
• 摩尔折射率: 102.4046 cm^3
• 极化性: 38.782223 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8