(2S,4S)-N-ethyl-1-(2-methoxyethyl)-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 730030
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C20H27N3O4/c1-4-21-19(24)16-11-15(12-23(16)8-9-26-3)22-20(25)17-10-14-7-5-6-13(2)18(14)27-17/h5-7,10,15-16H,4,8-9,11-12H2,1-3H3,(H,21,24)(H,22,25)/t15-,16-/m0/s1
• InChIKey: ATUFINVTESERGW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(2-methoxyethyl)-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(2-methoxyethyl)-4-(7-methyl-1-benzofuran-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-methoxyethyl)-4-{[(7-methyl-1-benzofuran-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.615363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12492523
• LogD (pH = 7.4): 0.9871258
• Log P: 1.02346
• 摩尔折射率: 102.7195 cm^3
• 极化性: 40.429054 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.93
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7