4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 794032
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1cc(N[C@@H](C(=O)N)C)ccn1)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nccc(c1)N[C@@H](C(=O)N)C
• InChI: InChI=1S/C17H20N4O3/c1-11(16(18)22)21-13-7-8-19-14(9-13)17(23)20-10-12-5-3-4-6-15(12)24-2/h3-9,11H,10H2,1-2H3,(H2,18,22)(H,19,21)(H,20,23)/t11-/m1/s1
• InChIKey: FEHBXKUCCGYIFX-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1R)-1-carbamoylethyl]amino}-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
• 别名: 4-{[(1R)-2-amino-1-methyl-2-oxoethyl]amino}-N-(2-methoxybenzyl)-2-pyridinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.446495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42883122
• LogD (pH = 7.4): 0.49421716
• Log P: 0.495125
• 摩尔折射率: 91.1745 cm^3
• 极化性: 34.11009 Å^3
• 极化表面积: 106.34 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: 3
• Log P: 1.81
• LOG S: -3.14
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 7