2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 427168
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(cc(CN2CCCC2)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1Oc1ncccc1C(=O)N)CN1CCCC1
• InChI: InChI=1S/C19H23N3O3/c1-2-24-17-12-14(13-22-10-3-4-11-22)7-8-16(17)25-19-15(18(20)23)6-5-9-21-19/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,23)
• InChIKey: JKTSVYVYSWFZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 2-[2-ethoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.472555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5942067
• LogD (pH = 7.4): 1.1634735
• Log P: 2.2472894
• 摩尔折射率: 96.8293 cm^3
• 极化性: 36.959137 Å^3
• 极化表面积: 77.68 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.19
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 7