ethyl 2-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate

• ChemBase编号: 559028
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(CC(c2cc(c3cc4c(OCCO4)cc3)ncc2)CC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCC(C1)c1ccnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O4/c1-2-25-21(24)14-23-8-6-17(13-23)15-5-7-22-18(11-15)16-3-4-19-20(12-16)27-10-9-26-19/h3-5,7,11-12,17H,2,6,8-10,13-14H2,1H3
• InChIKey: VYQYGOHYFLCLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate
• IUPAC传统名: ethyl 2-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate
• 别名: ethyl {3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9295004
• LogD (pH = 7.4): 2.2764578
• Log P: 2.4039648
• 摩尔折射率: 101.2627 cm^3
• 极化性: 40.897232 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.98
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6