3-acetamido-N-[6-(3-methoxyphenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 476268
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-13(24)21-15-8-9-23(12-15)19(25)22-14-6-7-18(20-11-14)27-17-5-3-4-16(10-17)26-2/h3-7,10-11,15H,8-9,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: XLORRIYEZYVVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[6-(3-methoxyphenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-[6-(3-methoxyphenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0142148
• LogD (pH = 7.4): 1.0142235
• Log P: 1.0142285
• 摩尔折射率: 100.2119 cm^3
• 极化性: 38.019215 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.6
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5