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

• ChemBase编号: 706930
• 分子式: C18H19Cl2N3O
• 平均质量: 364.26896
• 单一同位素质量: 363.0905176
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)Cl)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H19Cl2N3O/c1-11-15(14-4-5-21-8-13(14)9-22-11)10-23-18(24)7-12-2-3-16(19)17(20)6-12/h2-3,6,9,21H,4-5,7-8,10H2,1H3,(H,23,24)
• InChIKey: BFXOGCMOCYNBTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.55662507
• LogD (pH = 7.4): 0.97561246
• Log P: 2.4722252
• 摩尔折射率: 97.2989 cm^3
• 极化性: 37.530006 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.91
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4