N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 472124
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)CCc1scnc1C
• InChI: InChI=1S/C19H19N3O2S/c1-12-16(25-11-20-12)7-8-21(2)19(24)15-10-22-9-6-13-4-3-5-14(17(13)22)18(15)23/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: VOVBZIUEFHYZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9888122
• LogD (pH = 7.4): 1.989136
• Log P: 1.9891402
• 摩尔折射率: 99.315 cm^3
• 极化性: 36.66415 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4