N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 749853
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S1(=O)(=O)CC(N(C(=O)CCn2c(=O)cccc2C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H22N2O4S/c1-3-16(13-8-10-22(20,21)11-13)15(19)7-9-17-12(2)5-4-6-14(17)18/h4-6,13H,3,7-11H2,1-2H3
• InChIKey: VUINNMBRDHFYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0650923
• LogD (pH = 7.4): -1.0650922
• Log P: -1.0650922
• 摩尔折射率: 86.4603 cm^3
• 极化性: 33.066242 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.17
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 5