N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 761014
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23NO4S/c1-4-11-20(17-9-12-25(23,24)14-17)18(21)16-7-5-6-15(13-16)8-10-19(2,3)22/h4-7,13,17,22H,1,9,11-12,14H2,2-3H3
• InChIKey: XGTNKPVSIYOAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1862174
• LogD (pH = 7.4): 1.1862174
• Log P: 1.1862175
• 摩尔折射率: 96.1483 cm^3
• 极化性: 37.989132 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.8
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6