2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase编号: 490222
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: s1c(nnc1N)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cc1nnc(s1)N)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C15H19N5OS/c16-15-19-18-14(22-15)10-13(21)17-7-9-20-8-3-5-11-4-1-2-6-12(11)20/h1-2,4,6H,3,5,7-10H2,(H2,16,19)(H,17,21)
• InChIKey: GJLDRGJJMPCCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.108153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3829771
• LogD (pH = 7.4): 1.4292414
• Log P: 1.4298645
• 摩尔折射率: 89.4948 cm^3
• 极化性: 32.43683 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.53
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5