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

• ChemBase编号: 656872
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)C1OCCC1)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCCO1)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-8-3-2-7-16(17)14-21(13-15-6-4-10-20-12-15)19(22)18-9-5-11-24-18/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3
• InChIKey: YRGCGDBQCZHBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.74
• LOG S: -1.77
• 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

JChem

• 摩尔折射率: 91.5305 cm^3
• 极化性: 35.597042 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
• Acid pKa: 19.863346
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8620378
• LogD (pH = 7.4): 1.9332892
• Log P: 1.9342985