N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 426585
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(oc2c1ccc(C(=O)NC(C1CC1)c1nccc(c1)C)c2)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C19H19N3O2/c1-11-7-8-20-16(9-11)18(13-3-4-13)22-19(23)14-5-6-15-17(10-14)24-12(2)21-15/h5-10,13,18H,3-4H2,1-2H3,(H,22,23)
• InChIKey: WUTMJISJFRYLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5356057
• LogD (pH = 7.4): 2.6104243
• Log P: 2.611474
• 摩尔折射率: 89.8009 cm^3
• 极化性: 35.51483 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.15
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4