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

• ChemBase编号: 314636
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O/c1-14-19(18-9-10-22-11-16(18)12-23-14)13-24-20(25)4-2-3-15-5-7-17(21)8-6-15/h5-8,12,22H,2-4,9-11,13H2,1H3,(H,24,25)
• InChIKey: MQMRJKCESIVJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.85423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27153277
• LogD (pH = 7.4): 1.2607046
• Log P: 2.7573178
• 摩尔折射率: 101.6961 cm^3
• 极化性: 39.299164 Å^3

Provided by Chembridge

• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.32