2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide

• ChemBase编号: 441136
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C18H19N5O2S/c1-10-3-4-15-13(7-10)14(17(25)21-15)8-16(24)19-6-5-12-9-23-18(20-12)26-11(2)22-23/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: KVZOGHTZRUWGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)acetamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.89555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6416663
• LogD (pH = 7.4): 1.6449486
• Log P: 1.6449921
• 摩尔折射率: 120.9675 cm^3
• 极化性: 36.99324 Å^3
• 极化表面积: 88.39 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5