1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 863050
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)Nc1cc2n(cnc2cc1)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C20H22N4O3/c1-13(14-4-7-18-19(10-14)27-9-8-26-18)24(3)20(25)22-15-5-6-16-17(11-15)23(2)12-21-16/h4-7,10-13H,8-9H2,1-3H3,(H,22,25)
• InChIKey: CGVADQUBLBLFGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.930304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1629
• LogD (pH = 7.4): 2.4818187
• Log P: 2.4888778
• 摩尔折射率: 103.1871 cm^3
• 极化性: 39.997803 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3