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

• ChemBase编号: 599684
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(onc(c1)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1noc(c1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H18N4O2/c1-10-7-12(20-17-10)13(19)16-8-14(3-4-14)9-18-6-5-15-11(18)2/h5-7H,3-4,8-9H2,1-2H3,(H,16,19)
• InChIKey: JWYOVLNNOWNJTN-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)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.469437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95097554
• LogD (pH = 7.4): -0.18201146
• Log P: 0.061379492
• 摩尔折射率: 74.1478 cm^3
• 极化性: 27.620064 Å^3
• 极化表面积: 72.95 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: -0.7
• LOG S: -1.91
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5