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

• ChemBase编号: 787254
• 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)CCCOc1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15-19(18-9-10-21-12-16(18)13-22-15)14-23-20(24)8-5-11-25-17-6-3-2-4-7-17/h2-4,6-7,13,21H,5,8-12,14H2,1H3,(H,23,24)
• InChIKey: HJLDXOJAOCIDAX-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]-4-phenoxybutanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenoxybutanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-phenoxybutanamide

理论计算性质

JChem

• Acid pKa: 15.407424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5564771
• LogD (pH = 7.4): -0.024239743
• Log P: 1.4723735
• 摩尔折射率: 98.3839 cm^3
• 极化性: 38.118385 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.35
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7