N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 510337
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(onc(c1)CC)C(=O)NCC1CN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H22N4O2/c1-2-17-9-18(25-22-17)19(24)21-11-16-6-7-23(13-16)12-15-5-3-4-14(8-15)10-20/h3-5,8-9,16H,2,6-7,11-13H2,1H3,(H,21,24)
• InChIKey: FKWWEWHHLYVCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(3-cyanobenzyl)pyrrolidin-3-yl]methyl}-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.460974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8740536
• LogD (pH = 7.4): 0.8984775
• Log P: 1.828979
• 摩尔折射率: 96.4745 cm^3
• 极化性: 36.031906 Å^3
• 极化表面积: 82.16 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: 1
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 6