N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 436202
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H24N2O4/c1-23-8-6-20-12-15(10-17(20)21)18(22)19-11-13-4-5-16-14(9-13)3-2-7-24-16/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H,19,22)
• InChIKey: HSIIORNDVLENNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.337189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44373566
• LogD (pH = 7.4): 0.4437357
• Log P: 0.44373572
• 摩尔折射率: 89.9893 cm^3
• 极化性: 34.702747 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6