N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 615794
• 分子式: C16H15N3O3S2
• 平均质量: 361.4386
• 单一同位素质量: 361.05548336
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H15N3O3S2/c1-10-18-19-16(24-10)23-8-4-7-17-14(20)12-9-11-5-2-3-6-13(11)22-15(12)21/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
• InChIKey: NHWUXMSOYRRHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxochromene-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.173143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7558142
• LogD (pH = 7.4): 1.7558167
• Log P: 1.7558168
• 摩尔折射率: 95.3495 cm^3
• 极化性: 35.68351 Å^3
• 极化表面积: 81.18 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6