1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase编号: 682030
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1c2oc3c(c2ccc1)CCCC3)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cccc2c1oc1c2CCCC1)C
• InChI: InChI=1S/C20H25N5O3/c1-13(19-24-21-12-25(19)10-11-27-2)22-20(26)23-16-8-5-7-15-14-6-3-4-9-17(14)28-18(15)16/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3,(H2,22,23,26)
• InChIKey: ZCMAVNXJWGGXNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9406328
• LogD (pH = 7.4): 1.9407088
• Log P: 1.9407407
• 摩尔折射率: 108.3939 cm^3
• 极化性: 40.718384 Å^3
• 极化表面积: 94.21 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.49
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6