1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 794955
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1nc2c(n1C)ccc(NC(=O)N(C(c1cc3c(OCCO3)cc1)C)C)c2
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H21N5O3/c1-12(13-4-7-17-18(10-13)27-9-8-26-17)23(2)19(25)20-14-5-6-16-15(11-14)21-22-24(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)
• InChIKey: MDXGNNQMXGFWEA-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-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.811506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4306521
• LogD (pH = 7.4): 2.4306543
• Log P: 2.430656
• 摩尔折射率: 112.596 cm^3
• 极化性: 39.129566 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3