4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 510763
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1cc(=O)n2c3c1cccc3CCC2)CCc1scnc1C
• InChI: InChI=1S/C20H23N3OS/c1-14-18(25-13-21-14)8-10-22(2)12-16-11-19(24)23-9-4-6-15-5-3-7-17(16)20(15)23/h3,5,7,11,13H,4,6,8-10,12H2,1-2H3
• InChIKey: OPQRONYRYGVDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4932723
• LogD (pH = 7.4): 1.173595
• Log P: 2.6087723
• 摩尔折射率: 103.1512 cm^3
• 极化性: 38.87782 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5