8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 553813
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)CCc1scnc1C
• InChI: InChI=1S/C18H21N3OS/c1-12-5-4-6-14-9-15(18(22)20-17(12)14)10-21(3)8-7-16-13(2)19-11-23-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,22)
• InChIKey: UHOJFVHXFKWAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18406685
• LogD (pH = 7.4): 1.5083873
• Log P: 2.8698263
• 摩尔折射率: 97.241 cm^3
• 极化性: 35.85118 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5