methyl 2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl)acetate

• ChemBase编号: 698757
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(N3CC(CC(=O)OC)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: COC(=O)CC1CCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N3O3/c1-24-18(23)8-13-6-7-22(10-13)19-15-9-14-4-2-3-5-17(14)25-11-16(15)20-12-21-19/h2-5,12-13H,6-11H2,1H3
• InChIKey: CSJOUYJVZNNRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl)acetate
• 别名: methyl [1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5536892
• LogD (pH = 7.4): 2.5599694
• Log P: 2.56005
• 摩尔折射率: 94.7453 cm^3
• 极化性: 35.755928 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.5
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4