N-[(4-hydroxyphenyl)methyl]-2-(propan-2-yloxy)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 540084
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N(C(=O)C(OC(C)C)C)(Cc1ccc(cc1)O)Cc1ccncc1
• Canonical SMILES: CC(OC(C(=O)N(Cc1ccncc1)Cc1ccc(cc1)O)C)C
• InChI: InChI=1S/C19H24N2O3/c1-14(2)24-15(3)19(23)21(13-17-8-10-20-11-9-17)12-16-4-6-18(22)7-5-16/h4-11,14-15,22H,12-13H2,1-3H3
• InChIKey: QMKIQRWSTZPYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(propan-2-yloxy)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-isopropoxy-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(4-hydroxybenzyl)-2-isopropoxy-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.488862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4031537
• LogD (pH = 7.4): 2.507674
• Log P: 2.512798
• 摩尔折射率: 93.4232 cm^3
• 极化性: 36.252495 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.63
• LOG S: -1.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7