1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 416467
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(Nc1cc2c(OC(C2)C)cc1)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H22N2O5/c1-12-7-13-8-15(3-4-16(13)27-12)22-20(23)21-11-14-9-18-19(10-17(14)24-2)26-6-5-25-18/h3-4,8-10,12H,5-7,11H2,1-2H3,(H2,21,22,23)
• InChIKey: GFOSASRNDGSONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.145588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4798133
• LogD (pH = 7.4): 2.4798133
• Log P: 2.4798133
• 摩尔折射率: 100.7192 cm^3
• 极化性: 38.1833 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4