N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide

• ChemBase编号: 744621
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: S1(=O)(=O)CC(N(C(=O)C#Cc2cc3c(cc2)cccc3)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)C(=O)C#Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H19NO4S/c21-11-10-20(18-9-12-25(23,24)14-18)19(22)8-6-15-5-7-16-3-1-2-4-17(16)13-15/h1-5,7,13,18,21H,9-12,14H2
• InChIKey: NDPLEHLTZXAQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(2-hydroxyethyl)-3-(naphthalen-2-yl)prop-2-ynamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-hydroxyethyl)-3-(2-naphthyl)-2-propynamide

理论计算性质

JChem

• Acid pKa: 15.571848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8720716
• LogD (pH = 7.4): 0.8720717
• Log P: 0.8720717
• 摩尔折射率: 93.3574 cm^3
• 极化性: 38.56405 Å^3
• 极化表面积: 74.68 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: 1
• Log P: 1.02
• LOG S: -3.38
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5