N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 793265
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(CCOc2cc(OC)ccc2)CC)c(nccc1)NC
• Canonical SMILES: CCN(C(=O)c1cccnc1NC)CCOc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O3/c1-4-21(18(22)16-9-6-10-20-17(16)19-2)11-12-24-15-8-5-7-14(13-15)23-3/h5-10,13H,4,11-12H2,1-3H3,(H,19,20)
• InChIKey: JRNWLQNTKSKMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.861269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.397084
• LogD (pH = 7.4): 2.6103837
• Log P: 2.6139877
• 摩尔折射率: 95.0442 cm^3
• 极化性: 35.405693 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.11
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8