(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 728745
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)[C@H]2N(Cc3onc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1noc(c1)CN1CCC[C@H]1C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O3/c1-15-13-18(30-26-15)14-27-12-4-6-20(27)22(28)24-17-10-8-16(9-11-17)23-25-19-5-2-3-7-21(19)29-23/h2-3,5,7-11,13,20H,4,6,12,14H2,1H3,(H,24,28)/t20-/m0/s1
• InChIKey: WUZCCWVZDAIVHH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3-methylisoxazol-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.837553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1102128
• LogD (pH = 7.4): 3.169536
• Log P: 3.2319882
• 摩尔折射率: 123.9266 cm^3
• 极化性: 44.48054 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.38
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5