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

• ChemBase编号: 817683
• 分子式: C23H18ClN3O2
• 平均质量: 403.86092
• 单一同位素质量: 403.10875451
• SMILES: c1(nc2c(o1)cc(C(=O)NC(c1ccc(cc1)Cl)c1ccncc1)cc2)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H18ClN3O2/c24-18-6-3-14(4-7-18)21(15-9-11-25-12-10-15)27-22(28)17-5-8-19-20(13-17)29-23(26-19)16-1-2-16/h3-13,16,21H,1-2H2,(H,27,28)
• InChIKey: WBUNDFYEHRXFLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0858436
• LogD (pH = 7.4): 4.1905656
• Log P: 4.192128
• 摩尔折射率: 110.0814 cm^3
• 极化性: 43.358303 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: 3.94
• LOG S: -6.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5