[(2-methoxyphenyl)methyl][(3-phenyloxolan-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 452733
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C1(CN(Cc2c(OC)cccc2)Cc2cnccc2)(c2ccccc2)COCC1
• Canonical SMILES: COc1ccccc1CN(CC1(COCC1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H28N2O2/c1-28-24-12-6-5-9-22(24)18-27(17-21-8-7-14-26-16-21)19-25(13-15-29-20-25)23-10-3-2-4-11-23/h2-12,14,16H,13,15,17-20H2,1H3
• InChIKey: DLMFYECBWGXXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(3-phenyloxolan-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(3-phenyloxolan-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)[(3-phenyltetrahydrofuran-3-yl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3420774
• LogD (pH = 7.4): 3.1149418
• Log P: 3.9087024
• 摩尔折射率: 116.5512 cm^3
• 极化性: 45.46351 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.75
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8