N-[2-(pyridin-4-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 521904
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C19H23N3O3/c1-13-4-5-14(2)18(15(13)3)25-12-17(23)21-10-11-22-19(24)16-6-8-20-9-7-16/h4-9H,10-12H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: RTFWWASQJGHKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[2-(pyridin-4-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(2-{[2-(2,3,6-trimethylphenoxy)acetyl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.080595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9057695
• LogD (pH = 7.4): 1.9088804
• Log P: 1.9089203
• 摩尔折射率: 96.3555 cm^3
• 极化性: 36.41149 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.86
• LOG S: -4.13
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7