N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 341259
• 分子式: C22H22ClN5O2
• 平均质量: 423.89538
• 单一同位素质量: 423.14620265
• SMILES: N1(C(=O)c2cc(Cl)ccc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cn1ccnc1)C
• InChI: InChI=1S/C22H22ClN5O2/c1-15-20(11-26-21(29)13-27-8-6-24-14-27)19-5-7-28(12-17(19)10-25-15)22(30)16-3-2-4-18(23)9-16/h2-4,6,8-10,14H,5,7,11-13H2,1H3,(H,26,29)
• InChIKey: VQRYOYVILIMFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{[7-(3-chlorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(imidazol-1-yl)acetamide
• 别名: N-{[7-(3-chlorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.567621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58310777
• LogD (pH = 7.4): 1.215681
• Log P: 1.2777382
• 摩尔折射率: 115.359 cm^3
• 极化性: 43.44305 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5