6-methoxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 520194
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: s1c(nnc1C)SCCNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O3S2/c1-10-18-19-16(24-10)23-6-5-17-15(20)12-7-11-8-13(21-2)3-4-14(11)22-9-12/h3-4,8,12H,5-7,9H2,1-2H3,(H,17,20)
• InChIKey: LTGXZNUGYSOYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.596591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6903569
• LogD (pH = 7.4): 1.6903592
• Log P: 1.6903592
• 摩尔折射率: 95.9961 cm^3
• 极化性: 36.460968 Å^3
• 极化表面积: 73.34 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: 2.38
• LOG S: -3.9
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6