N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 748996
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c12c(n(c(c1CC(=O)NCCc1sc(nn1)N)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C20H29N5O2S/c1-5-8-25-12(2)13(18-14(25)10-20(3,4)11-15(18)26)9-16(27)22-7-6-17-23-24-19(21)28-17/h5-11H2,1-4H3,(H2,21,24)(H,22,27)
• InChIKey: QEKIIFIPBLDTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.13941
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7342367
• LogD (pH = 7.4): 1.7342404
• Log P: 1.7342405
• 摩尔折射率: 113.6301 cm^3
• 极化性: 41.87153 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.2
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7