N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 569432
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(oc2c1cc(C(=O)NC(c1ncccc1C)C1CC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C21H23N3O2/c1-12(2)21-23-16-11-15(8-9-17(16)26-21)20(25)24-19(14-6-7-14)18-13(3)5-4-10-22-18/h4-5,8-12,14,19H,6-7H2,1-3H3,(H,24,25)
• InChIKey: XSQLIRLWARQCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8086185
• LogD (pH = 7.4): 3.8543777
• Log P: 3.8549962
• 摩尔折射率: 99.0023 cm^3
• 极化性: 39.20231 Å^3
• 极化表面积: 68.02 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: 3.11
• LOG S: -3.1
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5