5-acetamido-1-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 342772
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: n1(c(nc2c1c(C(=O)NCCCSC)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCCSC)c1ccccn1
• InChI: InChI=1S/C22H27N5O3S/c1-15(28)25-16-13-17(22(29)24-9-6-12-31-3)20-19(14-16)26-21(27(20)10-11-30-2)18-7-4-5-8-23-18/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: PJSDUVBWKPSLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-N-[3-(methylsulfanyl)propyl]-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-N-[3-(methylthio)propyl]-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9493765
• LogD (pH = 7.4): 1.949415
• Log P: 1.9494158
• 摩尔折射率: 134.1568 cm^3
• 极化性: 48.301804 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.02
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8