3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 690263
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2c(c(ccn2)OC)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C14H22N2O4S/c1-4-16(11-6-8-21(17,18)10-11)9-12-14(20-3)13(19-2)5-7-15-12/h5,7,11H,4,6,8-10H2,1-3H3
• InChIKey: CJWPNZSDZGALGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(3,4-dimethoxypyridin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67950946
• LogD (pH = 7.4): -0.40503502
• Log P: -0.40000892
• 摩尔折射率: 80.1476 cm^3
• 极化性: 32.36458 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.91
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6