N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 516151
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)C1COCC1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCOC1)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-18-7-3-2-6-16(18)13-21(12-15-5-4-9-20-11-15)19(22)17-8-10-24-14-17/h2-7,9,11,17H,8,10,12-14H2,1H3
• InChIKey: DKUBAFFKHAPZJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5507488
• LogD (pH = 7.4): 1.6220015
• Log P: 1.623011
• 摩尔折射率: 91.7865 cm^3
• 极化性: 35.597042 Å^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.41