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

• ChemBase编号: 468004
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(Oc1ccccc1)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2/c1-13-18(17-8-9-20-10-15(17)11-21-13)12-22-19(23)14(2)24-16-6-4-3-5-7-16/h3-7,11,14,20H,8-10,12H2,1-2H3,(H,22,23)
• InChIKey: UTMUHXKABVFNAI-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-phenoxypropanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenoxypropanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.903744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5133855
• LogD (pH = 7.4): 0.018852664
• Log P: 1.5154637
• 摩尔折射率: 93.4234 cm^3
• 极化性: 36.275097 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: 1.37
• LOG S: -1.44
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5