1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 732690
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-3-10-25-14-22-17-11-15(8-9-18(17)25)23-21(26)24(2)12-16-13-27-19-6-4-5-7-20(19)28-16/h4-9,11,14,16H,3,10,12-13H2,1-2H3,(H,23,26)
• InChIKey: VEKHMMOPYYIKPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.889159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8099964
• LogD (pH = 7.4): 3.0831354
• Log P: 3.0886478
• 摩尔折射率: 107.1875 cm^3
• 极化性: 41.844368 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5