methyl 4-(5-methyl-4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 391111
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4ccc(C(=O)OC)cc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-15-20(25-23(31-15)17-6-8-18(9-7-17)24(29)30-2)14-26-11-16-10-19(13-26)21-4-3-5-22(28)27(21)12-16/h3-9,16,19H,10-14H2,1-2H3
• InChIKey: OQPVKKSNBJBEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(5-methyl-4-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl]methyl}-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• Log P: 2.0788393
• 摩尔折射率: 129.2994 cm^3
• 极化性: 44.935795 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47428584
• LogD (pH = 7.4): 1.2973398

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.14
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0