N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 499261
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S1(=O)(=O)CCC(N(C(=O)C(Oc2cc3c(cc2)cccc3)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)CC1)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H23NO4S/c1-14(19(21)20(2)17-9-11-25(22,23)12-10-17)24-18-8-7-15-5-3-4-6-16(15)13-18/h3-8,13-14,17H,9-12H2,1-2H3
• InChIKey: DNPIYPSXYCLTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.29202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3322518
• LogD (pH = 7.4): 1.3322518
• Log P: 1.3322518
• 摩尔折射率: 96.9955 cm^3
• 极化性: 39.728016 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4