7-methoxy-6-methyl-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 784954
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(sc(C2c3c(NC(=O)C2)cc(c(c3)C)OC)cn1)N1CCOCC1
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1C)c1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H21N3O3S/c1-11-7-12-13(8-17(22)20-14(12)9-15(11)23-2)16-10-19-18(25-16)21-3-5-24-6-4-21/h7,9-10,13H,3-6,8H2,1-2H3,(H,20,22)
• InChIKey: RSWASDORIOLJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-6-methyl-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-methoxy-6-methyl-4-[2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-methoxy-6-methyl-4-(2-morpholin-4-yl-1,3-thiazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.709061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6573713
• LogD (pH = 7.4): 2.6582067
• Log P: 2.6582177
• 摩尔折射率: 98.3798 cm^3
• 极化性: 36.47838 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3