N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 316623
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(sc(nn1)N)C(NC(=O)C1c2c(NC(=O)C1)c(OC)ccc2)(C)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-16(2,14-20-21-15(17)25-14)19-13(23)9-7-11(22)18-12-8(9)5-4-6-10(12)24-3/h4-6,9H,7H2,1-3H3,(H2,17,21)(H,18,22)(H,19,23)
• InChIKey: SOOJWKKVTGXCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.80894
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4279631
• LogD (pH = 7.4): 0.4279499
• Log P: 0.42796537
• 摩尔折射率: 96.2596 cm^3
• 极化性: 35.161026 Å^3
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 4