2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide

• ChemBase编号: 595900
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H23N3OS/c1-13-17(8-9-21-19(24)11-16-12-25-14(2)22-16)18-7-3-5-15-6-4-10-23(13)20(15)18/h3,5,7,12H,4,6,8-11H2,1-2H3,(H,21,24)
• InChIKey: DYZRYQWGNZEOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5764675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2136683
• LogD (pH = 7.4): 3.2150092
• Log P: 3.2150264
• 摩尔折射率: 101.7727 cm^3
• 极化性: 39.627953 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5