4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 636371
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)CC(NC(=O)c2cc[n+]([O-])cc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C19H21N3O4/c1-26-17-4-2-14(3-5-17)6-9-21-13-16(12-18(21)23)20-19(24)15-7-10-22(25)11-8-15/h2-5,7-8,10-11,16H,6,9,12-13H2,1H3,(H,20,24)
• InChIKey: UOROSMCWYGYGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.298822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33116075
• LogD (pH = 7.4): -0.33115652
• Log P: -0.33115643
• 摩尔折射率: 97.1201 cm^3
• 极化性: 36.400898 Å^3
• 极化表面积: 85.58 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: 1.2
• LOG S: -3.38
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 5