2-cyclopropyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 499339
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1n(ccn1)C)C)cc2)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H18N4O2/c1-20-8-7-18-15(20)10-21(2)17(22)12-5-6-13-14(9-12)23-16(19-13)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3
• InChIKey: JIVRMZCEUWDSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclopropyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8748374
• LogD (pH = 7.4): 1.4058934
• Log P: 1.4235644
• 摩尔折射率: 85.2259 cm^3
• 极化性: 33.228012 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -3.26
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4