N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 640591
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(snn1)CNC(=O)C1Cc2c(OCC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-11(2)16-15(23-20-19-16)10-18-17(21)13-7-8-22-14-6-4-3-5-12(14)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,18,21)
• InChIKey: JWTAYAZMEGRALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.725367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2046201
• LogD (pH = 7.4): 3.2046208
• Log P: 3.2046208
• 摩尔折射率: 90.4792 cm^3
• 极化性: 34.515495 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4