1-(1H-imidazol-4-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 857059
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-5-2-4-17(12-20)16-7-9-18(10-8-16)25-22(27)21-6-3-11-26(21)14-19-13-23-15-24-19/h2,4-5,7-10,12-13,15,21H,3,6,11,14H2,1H3,(H,23,24)(H,25,27)
• InChIKey: QGUBAXRKNJVELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-4-ylmethyl)-N-(3'-methoxy-4-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.763124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8453896
• LogD (pH = 7.4): 2.838847
• Log P: 2.8972375
• 摩尔折射率: 110.2809 cm^3
• 极化性: 43.257446 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.35
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5