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

• ChemBase编号: 684183
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H21N3OS/c1-12-15(8-9-20-19(23)17-11-24-13(2)21-17)16-7-3-5-14-6-4-10-22(12)18(14)16/h3,5,7,11H,4,6,8-10H2,1-2H3,(H,20,23)
• InChIKey: SLZCBLSHGQKPBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2348578
• LogD (pH = 7.4): 3.234861
• Log P: 3.234861
• 摩尔折射率: 97.7213 cm^3
• 极化性: 37.582214 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4