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

• ChemBase编号: 417302
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H19N3O2S2/c1-11-18-19-16(23-11)22-9-3-7-17-15(20)13-5-6-14-12(10-13)4-2-8-21-14/h5-6,10H,2-4,7-9H2,1H3,(H,17,20)
• InChIKey: LYVYHBCHCQQKJP-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}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.137373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.342826
• LogD (pH = 7.4): 2.3428288
• Log P: 2.3428288
• 摩尔折射率: 95.4146 cm^3
• 极化性: 35.467125 Å^3
• 极化表面积: 64.11 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: 2.38
• LOG S: -3.78
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6