3-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 323296
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H22N2O4/c1-14-20(27-10-9-26-14)21(25)22-17-11-19(24)23(13-17)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-13H2,1H3,(H,22,25)
• InChIKey: SNYZSERULYIOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92467725
• LogD (pH = 7.4): 0.9246771
• Log P: 0.9246774
• 摩尔折射率: 102.4715 cm^3
• 极化性: 40.18332 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.510914

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4