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

• ChemBase编号: 703436
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C24H27N3O4/c1-15-20(25-24(31-15)19-10-18(29-2)7-8-22(19)30-3)14-26-11-16-9-17(13-26)21-5-4-6-23(28)27(21)12-16/h4-8,10,16-17H,9,11-14H2,1-3H3
• InChIKey: XTMSGKDEVFINOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7488147
• LogD (pH = 7.4): 1.0195649
• Log P: 1.7600198
• 摩尔折射率: 130.2005 cm^3
• 极化性: 45.552666 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.35
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3