N-{[7-(1H-1,3-benzodiazole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 358359
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C25H25N5O4/c1-15-20(11-27-24(31)23-6-4-18(34-23)13-33-2)19-7-8-30(12-17(19)10-26-15)25(32)16-3-5-21-22(9-16)29-14-28-21/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: KDLSFVLDQDFJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-1,3-benzodiazole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(1H-1,3-benzodiazole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(1H-benzimidazol-5-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.742479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6252721
• LogD (pH = 7.4): 0.8863136
• Log P: 0.8903698
• 摩尔折射率: 126.6203 cm^3
• 极化性: 48.249428 Å^3
• 极化表面积: 113.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -5.62
• 极化表面积: 113.35 Å^2
• 可自由旋转的化学键: 5