[3-(1H-imidazol-1-yl)propyl]({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 632585
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C1(c2cc(OC)ccc2)(CN(Cc2ccncc2)CCCn2cncc2)COCC1
• Canonical SMILES: COc1cccc(c1)C1(CCOC1)CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C24H30N4O2/c1-29-23-5-2-4-22(16-23)24(8-15-30-19-24)18-28(17-21-6-9-25-10-7-21)13-3-12-27-14-11-26-20-27/h2,4-7,9-11,14,16,20H,3,8,12-13,15,17-19H2,1H3
• InChIKey: JURYNZMZYSFEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7255027
• LogD (pH = 7.4): 0.13760298
• Log P: 2.151116
• 摩尔折射率: 118.7445 cm^3
• 极化性: 45.852 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.09
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10