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

• ChemBase编号: 399682
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: N1(C(=O)c2cc3nc(n(c3c(NC(=O)c3c(OC)cccc3)c2)C)CC)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC
• InChI: InChI=1S/C25H28N4O5/c1-5-21-26-17-13-15(24(31)29-12-8-10-19(29)25(32)34-4)14-18(22(17)28(21)2)27-23(30)16-9-6-7-11-20(16)33-3/h6-7,9,11,13-14,19H,5,8,10,12H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: UOCPMQBCIPZNGZ-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.418508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5761192
• LogD (pH = 7.4): 2.7772615
• Log P: 2.7806177
• 摩尔折射率: 127.9413 cm^3
• 极化性: 49.0732 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.95
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4