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

• ChemBase编号: 837406
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(c(snn1)CNC(=O)C1c2c(CC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N3OS/c1-10(2)15-14(21-19-18-15)9-17-16(20)13-8-7-11-5-3-4-6-12(11)13/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)
• InChIKey: GKEPXKURJTWNFP-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-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.747089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.440951
• LogD (pH = 7.4): 3.4409518
• Log P: 3.4409518
• 摩尔折射率: 84.3856 cm^3
• 极化性: 31.978785 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.88
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4