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

• ChemBase编号: 734401
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-25-11-16-22-17(27-23-16)9-10-20-19(24)21-14-7-4-6-13-12-5-2-3-8-15(12)26-18(13)14/h4,6-7H,2-3,5,8-11H2,1H3,(H2,20,21,24)
• InChIKey: BCODXRYOGLATBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.573819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8288927
• LogD (pH = 7.4): 2.828865
• Log P: 2.8288932
• 摩尔折射率: 101.1821 cm^3
• 极化性: 38.151325 Å^3
• 极化表面积: 102.42 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: 2
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6