methyl (2S)-1-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 487274
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(C(=O)N2[C@H](C(=O)OC)CCC2)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-12-20-14-6-3-4-7-16(14)23(12)11-13-10-15(21-27-13)18(24)22-9-5-8-17(22)19(25)26-2/h3-4,6-7,10,17H,5,8-9,11H2,1-2H3/t17-/m0/s1
• InChIKey: SOGZICFRXDZULV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-3-isoxazolyl}carbonyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.891447
• LogD (pH = 7.4): 1.5194851
• Log P: 1.5407383
• 摩尔折射率: 96.8778 cm^3
• 极化性: 37.70519 Å^3
• 极化表面积: 90.46 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: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.8
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4