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

• ChemBase编号: 655296
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c1-25(13-17-12-20(24-29-17)15-6-3-2-4-7-15)23(28)19-14-26-11-10-16-8-5-9-18(21(16)26)22(19)27/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: GIIBVDIHQLZODG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.0954983
• LogD (pH = 7.4): 3.0954988
• Log P: 3.0954988
• 摩尔折射率: 110.9493 cm^3
• 极化性: 42.203365 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.35
• LOG S: -3.16
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0