methyl (2S)-1-[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 562830
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N1[C@H](C(=O)OC)CCC1)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C25H28N4O5/c1-28-22-18(26-21(30)11-13-33-2)14-17(24(31)29-12-7-10-20(29)25(32)34-3)15-19(22)27-23(28)16-8-5-4-6-9-16/h4-6,8-9,14-15,20H,7,10-13H2,1-3H3,(H,26,30)/t20-/m0/s1
• InChIKey: CLFMFOOUOOEZAF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[7-(3-methoxypropanamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({7-[(3-methoxypropanoyl)amino]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.282979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3234444
• LogD (pH = 7.4): 2.3478491
• Log P: 2.3481755
• 摩尔折射率: 137.9944 cm^3
• 极化性: 49.850754 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.84
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6