6-methoxy-2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 732793
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c2c(sc1CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N3O3S/c1-25-11-6-7-14-12(8-11)13(9-17(23)21-14)19(24)20-10-18-22-15-4-2-3-5-16(15)26-18/h6-8,13H,2-5,9-10H2,1H3,(H,20,24)(H,21,23)
• InChIKey: CFSOCAUEBIXVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.045002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9130563
• LogD (pH = 7.4): 1.9134614
• Log P: 1.9134675
• 摩尔折射率: 99.7524 cm^3
• 极化性: 37.617935 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4