N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 646807
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)C1COCC1)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1COCC1)Cc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-23-18-7-5-15(6-8-18)12-21(13-17-4-2-3-10-20-17)19(22)16-9-11-24-14-16/h2-8,10,16H,9,11-14H2,1H3
• InChIKey: WPXFVCSTIJOELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)oxolane-3-carboxamide
• 别名: N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6868107
• LogD (pH = 7.4): 1.7042555
• Log P: 1.7044828
• 摩尔折射率: 91.2643 cm^3
• 极化性: 35.59765 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.1
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6