N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 650363
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2CNCC2)cccn1
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-5-3-6-14(2)17(13)24-19-16(7-4-9-21-19)12-22-18(23)15-8-10-20-11-15/h3-7,9,15,20H,8,10-12H2,1-2H3,(H,22,23)
• InChIKey: LBZTZAIAKFOFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.189403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59790254
• LogD (pH = 7.4): -0.22858046
• Log P: 2.6366925
• 摩尔折射率: 94.1316 cm^3
• 极化性: 36.342926 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5