N-(1H-1,3-benzodiazol-5-yl)-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 468514
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(CC(=O)Nc2cc3nc[nH]c3cc2)COCC1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(CC1COCCN1Cc1cccc(n1)C)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H23N5O2/c1-14-3-2-4-16(23-14)11-25-7-8-27-12-17(25)10-20(26)24-15-5-6-18-19(9-15)22-13-21-18/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,21,22)(H,24,26)
• InChIKey: QQDBHAAFRVPNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-5-yl)-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-5-yl)-2-{4-[(6-methylpyridin-2-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-1H-benzimidazol-5-yl-2-{4-[(6-methyl-2-pyridinyl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.260581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2955703
• LogD (pH = 7.4): 1.165266
• Log P: 1.186635
• 摩尔折射率: 103.2296 cm^3
• 极化性: 40.679127 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.42
• LOG S: -0.92
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5