1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}urea

• ChemBase编号: 829825
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C18H20N4O2S/c1-2-15-21-22-16(25-15)10-19-18(23)20-13-8-5-7-12-11-6-3-4-9-14(11)24-17(12)13/h5,7-8H,2-4,6,9-10H2,1H3,(H2,19,20,23)
• InChIKey: QCHKKSMDSAWBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.54564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.872842
• LogD (pH = 7.4): 2.8728147
• Log P: 2.8728442
• 摩尔折射率: 99.1876 cm^3
• 极化性: 37.323944 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.98
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4