{[3-(3-methoxyphenyl)oxolan-3-yl]methyl}(2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 604122
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(c2cc(OC)ccc2)(CN(Cc2ncccc2)CC(C)C)COCC1
• Canonical SMILES: COc1cccc(c1)C1(COCC1)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C22H30N2O2/c1-18(2)14-24(15-20-8-4-5-11-23-20)16-22(10-12-26-17-22)19-7-6-9-21(13-19)25-3/h4-9,11,13,18H,10,12,14-17H2,1-3H3
• InChIKey: NJYWZMIFADIASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)oxolan-3-yl]methyl}(2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-methoxyphenyl)oxolan-3-yl]methyl}(2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: N-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}-2-methyl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41716212
• LogD (pH = 7.4): 2.0889373
• Log P: 3.5100045
• 摩尔折射率: 105.1606 cm^3
• 极化性: 41.37994 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: 3.79
• LOG S: -2.72
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8