2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 782444
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)CC(NC(=O)c2cc(ncc2)OC)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1nccc(c1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-28-20-11-16(9-10-23-20)22(27)24-18-12-21(26)25(14-18)13-17-7-4-6-15-5-2-3-8-19(15)17/h2-11,18H,12-14H2,1H3,(H,24,27)
• InChIKey: PYQKSBNQYDUPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.891732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.224246
• LogD (pH = 7.4): 2.2242732
• Log P: 2.2242737
• 摩尔折射率: 105.8165 cm^3
• 极化性: 41.564472 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5