N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase编号: 818067
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C1)CNC(=O)C1Cc2c(CC1)cccc2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O3/c1-24-9-8-21-13-14(10-18(21)22)12-20-19(23)17-7-6-15-4-2-3-5-16(15)11-17/h2-5,14,17H,6-13H2,1H3,(H,20,23)
• InChIKey: BUTCUEZNQRSCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-1,2,3,4-tetrahydro-2-naphthalenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.779613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.150497
• LogD (pH = 7.4): 1.1504972
• Log P: 1.1504972
• 摩尔折射率: 92.7373 cm^3
• 极化性: 35.920746 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5