[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl][(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 773155
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H25N3O2/c1-13-5-7-17-21(14(13)2)24-20(23-17)12-22-15(3)16-6-8-18-19(11-16)26-10-4-9-25-18/h5-8,11,15,22H,4,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: NOHMKKQPXSZLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl][(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl][(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.078989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6077867
• LogD (pH = 7.4): 3.2420444
• Log P: 3.6320024
• 摩尔折射率: 102.4801 cm^3
• 极化性: 40.98483 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.69
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 4