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

• ChemBase编号: 788330
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cc(no1)CC
• InChI: InChI=1S/C19H19N3O3/c1-3-13-9-14(25-20-13)10-21(2)19(24)16-11-22-8-7-12-5-4-6-15(17(12)22)18(16)23/h4-6,9,11H,3,7-8,10H2,1-2H3
• InChIKey: NVSFGLNCUHDYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-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-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-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): 1.8943257
• LogD (pH = 7.4): 1.8943291
• Log P: 1.8943291
• 摩尔折射率: 95.4035 cm^3
• 极化性: 34.878845 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4