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

• ChemBase编号: 650581
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)CC1COCC1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)CC1CCOC1
• InChI: InChI=1S/C19H24N2O2/c1-22-19-7-3-2-6-18(19)14-21(13-17-8-10-23-15-17)12-16-5-4-9-20-11-16/h2-7,9,11,17H,8,10,12-15H2,1H3
• InChIKey: QECBLIDEMKKDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3483962
• LogD (pH = 7.4): 1.4262297
• Log P: 2.282547
• 摩尔折射率: 92.1133 cm^3
• 极化性: 35.924583 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -0.87
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7