1-(2-methoxyethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-7-(pyridine-3-amido)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 373261
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12ncn(c1c(NC(=O)c1cnccc1)cc(C(=O)N(CCC1OCCCC1)C)c2)CCOC
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)C(=O)N(CCC1CCCCO1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H31N5O4/c1-29(10-8-20-7-3-4-12-34-20)25(32)19-14-21-23(30(17-27-21)11-13-33-2)22(15-19)28-24(31)18-6-5-9-26-16-18/h5-6,9,14-17,20H,3-4,7-8,10-13H2,1-2H3,(H,28,31)
• InChIKey: HINNKEHEYMAAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-7-(pyridine-3-amido)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-7-(pyridine-3-amido)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-7-[(3-pyridinylcarbonyl)amino]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.946016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4475648
• LogD (pH = 7.4): 1.530331
• Log P: 1.5315268
• 摩尔折射率: 130.8782 cm^3
• 极化性: 50.03144 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.62
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8