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

• ChemBase编号: 448542
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c(snn1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(2)15-14(24-20-19-15)8-18-17(21)12-7-11-5-4-6-13(22-3)16(11)23-9-12/h4-6,10,12H,7-9H2,1-3H3,(H,18,21)
• InChIKey: WVQHJSDSNICTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.521896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7582877
• LogD (pH = 7.4): 2.7582884
• Log P: 2.7582884
• 摩尔折射率: 92.1874 cm^3
• 极化性: 35.222164 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5