1-[1-(4-methyl-1,3-thiazole-5-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 677821
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(=O)n(C2=CCN(C(=O)c3c(ncs3)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1scnc1C)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N4O2S/c1-11-15(24-10-18-11)16(22)20-8-6-12(7-9-20)21-14-5-3-2-4-13(14)19-17(21)23/h2-6,10H,7-9H2,1H3,(H,19,23)
• InChIKey: SCMQHMRODGJALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,2,3,6-tetrahydro-4-pyridinyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.117317
• LogD (pH = 7.4): 1.1173288
• Log P: 1.1173309
• 摩尔折射率: 94.4705 cm^3
• 极化性: 34.02411 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.55
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2