3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 628509
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1ON=C(C1)C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H20N4O2/c1-10-7-12(20-17-10)13(19)16-8-14(3-4-14)9-18-6-5-15-11(18)2/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,19)
• InChIKey: RKONEUOWIFGVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.882832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88241035
• LogD (pH = 7.4): -0.106807314
• Log P: 0.13663575
• 摩尔折射率: 73.3916 cm^3
• 极化性: 28.52628 Å^3
• 极化表面积: 68.51 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.45
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5