N-(1-hydroxybutan-2-yl)-N'-methyl-N'-phenyl-N-(pyridin-2-ylmethyl)ethanediamide

• ChemBase编号: 678999
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(C(=O)N(c1ccccc1)C)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)C(=O)N(c1ccccc1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C19H23N3O3/c1-3-16(14-23)22(13-15-9-7-8-12-20-15)19(25)18(24)21(2)17-10-5-4-6-11-17/h4-12,16,23H,3,13-14H2,1-2H3
• InChIKey: FQOODZZCOXPCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N'-methyl-N'-phenyl-N-(pyridin-2-ylmethyl)ethanediamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N'-methyl-N'-phenyl-N-(pyridin-2-ylmethyl)ethanediamide
• 别名: N-[1-(hydroxymethyl)propyl]-N'-methyl-N'-phenyl-N-(pyridin-2-ylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 15.093451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4946373
• LogD (pH = 7.4): 1.5120667
• Log P: 1.5122939
• 摩尔折射率: 94.616 cm^3
• 极化性: 36.780506 Å^3
• 极化表面积: 73.74 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: 2.26
• LOG S: -2.32
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7