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

• ChemBase编号: 708711
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(c(c2c(c1)[nH]cn2)C)C)NC(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C20H22N4O4/c1-11-12(2)19-15(22-10-23-19)7-14(11)24-20(25)21-9-13-6-17-18(8-16(13)26-3)28-5-4-27-17/h6-8,10H,4-5,9H2,1-3H3,(H,22,23)(H2,21,24,25)
• InChIKey: KBDDADZSTGZHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.739668
• LogD (pH = 7.4): 2.4358974
• Log P: 2.494122
• 摩尔折射率: 105.5205 cm^3
• 极化性: 40.60598 Å^3
• 极化表面积: 97.5 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: 3
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 4