N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 625845
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H24N2O5/c1-13-18(26-10-9-25-13)19(23)20-15-11-17(22)21(12-15)8-7-14-3-5-16(24-2)6-4-14/h3-6,15H,7-12H2,1-2H3,(H,20,23)
• InChIKey: NAZPKHMHFJQXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.176351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06619044
• LogD (pH = 7.4): 0.06618991
• Log P: 0.06619055
• 摩尔折射率: 97.2395 cm^3
• 极化性: 37.088554 Å^3
• 极化表面积: 77.1 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: 2.48
• LOG S: -3.1
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5