(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 519441
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(ncc(s1)CNCc1cc2c(OCCCO2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H22N2O2S/c1-15-5-2-3-6-18(15)21-23-14-17(26-21)13-22-12-16-7-8-19-20(11-16)25-10-4-9-24-19/h2-3,5-8,11,14,22H,4,9-10,12-13H2,1H3
• InChIKey: AUIPNYOFMJZDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6150178
• LogD (pH = 7.4): 3.3479037
• Log P: 4.1585836
• 摩尔折射率: 114.8767 cm^3
• 极化性: 41.095333 Å^3
• 极化表面积: 43.38 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: 3.39
• LOG S: -3.76
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5