2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 676658
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2c3oc4c(c3ccc2)CCCC4)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-12-21-19(24-23-12)16-9-5-11-25(16)20(26)22-15-8-4-7-14-13-6-2-3-10-17(13)27-18(14)15/h4,7-8,16H,2-3,5-6,9-11H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: ZOTSEFLPWWAOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide
• 别名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4963183
• LogD (pH = 7.4): 3.450497
• Log P: 3.4969873
• 摩尔折射率: 104.4577 cm^3
• 极化性: 39.281384 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.88
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 2