N3-ethyl-N1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 380967
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-21-19(24)13-10-11-23(12-13)20(25)22-16-8-5-7-15-14-6-3-4-9-17(14)26-18(15)16/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: UGFPUPCSDIEEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.466062
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2582245
• LogD (pH = 7.4): 2.2581894
• Log P: 2.258225
• 摩尔折射率: 100.8403 cm^3
• 极化性: 38.73168 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3