1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 595463
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(NC(=O)c2cc(CN3CC(C(=O)NCC)CC3)ccc2)c(onc1C)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)17-8-9-24(12-17)11-15-6-5-7-16(10-15)20(26)22-18-13(2)23-27-14(18)3/h5-7,10,17H,4,8-9,11-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: KFBFFYATOIQOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(3-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}benzyl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.759369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5209802
• LogD (pH = 7.4): 0.24500996
• Log P: 1.2599951
• 摩尔折射率: 106.4118 cm^3
• 极化性: 39.19751 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.21
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6