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

• ChemBase编号: 687190
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N(CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc2c1oc1c2CCCC1)CCOC
• InChI: InChI=1S/C19H26N2O4/c1-23-12-10-21(11-13-24-2)19(22)20-16-8-5-7-15-14-6-3-4-9-17(14)25-18(15)16/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,20,22)
• InChIKey: HVSWODGKMODPRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.451756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6062825
• LogD (pH = 7.4): 2.6062465
• Log P: 2.606283
• 摩尔折射率: 97.8329 cm^3
• 极化性: 37.79537 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7