(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 546425
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(c(ncc1)CCCN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)OCCO2)CCCc1nccn1C
• InChI: InChI=1S/C17H23N3O2/c1-19(8-3-4-17-18-7-9-20(17)2)13-14-5-6-15-16(12-14)22-11-10-21-15/h5-7,9,12H,3-4,8,10-11,13H2,1-2H3
• InChIKey: YDADWOBLRVPQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.216138
• LogD (pH = 7.4): 0.008527991
• Log P: 1.8562946
• 摩尔折射率: 86.8036 cm^3
• 极化性: 33.456573 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6