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

• ChemBase编号: 566885
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-21(20-8-9-23-11-18(20)12-24-15)13-25-22(26)14-27-19-7-6-16-4-2-3-5-17(16)10-19/h2-7,10,12,23H,8-9,11,13-14H2,1H3,(H,25,26)
• InChIKey: LLQPZVDJWLJJQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0926732
• LogD (pH = 7.4): 0.4395648
• Log P: 1.9361763
• 摩尔折射率: 105.3797 cm^3
• 极化性: 41.96295 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: 2.26
• LOG S: -2.46
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5