(2S,4S)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 671487
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1onc(c1)C)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C19H26N4O4/c1-4-20-19(25)17-8-14(10-23(17)11-15-6-5-13(3)26-15)21-18(24)9-16-7-12(2)22-27-16/h5-7,14,17H,4,8-11H2,1-3H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: QNELWWMENSAABK-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(3-methylisoxazol-5-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.350266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0696561
• LogD (pH = 7.4): -0.18087095
• Log P: -0.14174728
• 摩尔折射率: 100.0318 cm^3
• 极化性: 37.99083 Å^3
• 极化表面积: 100.61 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: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.73
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 7