(butan-2-yl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})[(4-methylphenyl)methyl]amine

• ChemBase编号: 733210
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(n(ccn1)CCOC)CN(Cc1ccc(cc1)C)C(CC)C
• Canonical SMILES: COCCn1ccnc1CN(C(CC)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O/c1-5-17(3)22(14-18-8-6-16(2)7-9-18)15-19-20-10-11-21(19)12-13-23-4/h6-11,17H,5,12-15H2,1-4H3
• InChIKey: KHHBUAGXICZAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}[(4-methylphenyl)methyl]sec-butylamine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-(4-methylbenzyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4487323
• LogD (pH = 7.4): 3.0724602
• Log P: 3.5798395
• 摩尔折射率: 96.1679 cm^3
• 极化性: 37.225895 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.26
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9