2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 703573
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(=O)n(C2=CCN(CC(=O)Nc3sc(nn3)CCC)CC2)c2c([nH]1)cccc2
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O2S/c1-2-5-17-22-23-18(28-17)21-16(26)12-24-10-8-13(9-11-24)25-15-7-4-3-6-14(15)20-19(25)27/h3-4,6-8H,2,5,9-12H2,1H3,(H,20,27)(H,21,23,26)
• InChIKey: XLISSPZQHCITSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.30064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7142206
• LogD (pH = 7.4): 1.752375
• Log P: 1.7534102
• 摩尔折射率: 112.7798 cm^3
• 极化性: 40.415836 Å^3
• 极化表面积: 90.46 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: 2
• Log P: 2.18
• LOG S: -3.97
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6