methyl 2-(1-{6-methyl-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: 759851
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H23N3O3/c1-13-21-17-12-26-18-6-4-3-5-15(18)10-16(17)20(22-13)23-8-7-14(11-23)9-19(24)25-2/h3-6,14H,7-12H2,1-2H3
• InChIKey: YFZRKZOEFDAVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{6-methyl-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-{6-methyl-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-(2-methyl-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): 3.1089945
• LogD (pH = 7.4): 3.168618
• Log P: 3.1694338
• 摩尔折射率: 99.3697 cm^3
• 极化性: 37.518066 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: 2.3
• LOG S: -4.85
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4