3-[ethyl({[3-(pyridin-2-ylmethoxy)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 416709
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S1(=O)(=O)CC(N(Cc2cc(OCc3ncccc3)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O3S/c1-2-21(18-9-11-25(22,23)15-18)13-16-6-5-8-19(12-16)24-14-17-7-3-4-10-20-17/h3-8,10,12,18H,2,9,11,13-15H2,1H3
• InChIKey: VEMPBFHYHPMEQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[3-(pyridin-2-ylmethoxy)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[3-(pyridin-2-ylmethoxy)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[3-(2-pyridinylmethoxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1073028
• LogD (pH = 7.4): 1.3739905
• Log P: 1.4821354
• 摩尔折射率: 98.297 cm^3
• 极化性: 39.394657 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -0.84
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7