2-(3,4-dimethylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 670246
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-13-4-5-17(8-14(13)2)25-12-20(24)23-11-19-15(3)22-10-16-9-21-7-6-18(16)19/h4-5,8,10,21H,6-7,9,11-12H2,1-3H3,(H,23,24)
• InChIKey: OGUODGSJNCZLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(3,4-dimethylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.130958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0553071
• LogD (pH = 7.4): 0.47693083
• Log P: 1.9735423
• 摩尔折射率: 99.0119 cm^3
• 极化性: 37.961933 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: 1.95
• LOG S: -2.04
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5