N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 540205
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5O3S/c1-17-21(15-28-24(32)13-19-5-4-12-35-19)20-8-10-30(16-18(20)14-27-17)25(33)9-11-31-23-7-3-2-6-22(23)29-26(31)34/h2-7,12,14H,8-11,13,15-16H2,1H3,(H,28,32)(H,29,34)
• InChIKey: PKFUJUFBTQJSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.910574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7448722
• LogD (pH = 7.4): 1.9130349
• Log P: 1.9157099
• 摩尔折射率: 135.3961 cm^3
• 极化性: 50.74671 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.85
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7