N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 500728
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2N(Cc3nc([nH]c3)C)CCC2)cc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-15-24-13-18(25-15)14-28-12-4-6-20(28)22(29)26-17-10-8-16(9-11-17)23-27-19-5-2-3-7-21(19)30-23/h2-3,5,7-11,13,20H,4,6,12,14H2,1H3,(H,24,25)(H,26,29)
• InChIKey: TUQSOPCRMIQZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-4-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.741185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4942601
• LogD (pH = 7.4): 2.7797947
• Log P: 2.902138
• 摩尔折射率: 124.8889 cm^3
• 极化性: 45.326008 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.53
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5