N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide

• ChemBase编号: 543664
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COCC(N(C(=O)c1cc2cc(C)ccc2nc1C)C)c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-14-8-9-18-16(11-14)12-17(15(2)23-18)21(25)24(3)20(13-26-4)19-7-5-6-10-22-19/h5-12,20H,13H2,1-4H3
• InChIKey: HXEHODDKBJCKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylquinoline-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2,6-trimethylquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7992995
• LogD (pH = 7.4): 2.826584
• Log P: 2.826938
• 摩尔折射率: 101.2061 cm^3
• 极化性: 40.068672 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.52
• LOG S: -2.6
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5