2-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)oxane-2-carboxamide

• ChemBase编号: 454820
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)C2(OCCCC2)C)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H26N2O3/c1-19(10-4-5-12-24-19)18(23)20-13-15-7-2-3-8-16(15)14-21-11-6-9-17(21)22/h2-3,7-8H,4-6,9-14H2,1H3,(H,20,23)
• InChIKey: JOZGCZFJNWRYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)oxane-2-carboxamide
• IUPAC传统名: 2-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)oxane-2-carboxamide
• 别名: 2-methyl-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.175049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6341217
• LogD (pH = 7.4): 1.6341217
• Log P: 1.6341217
• 摩尔折射率: 92.7384 cm^3
• 极化性: 35.916454 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5