N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 551062
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc2nc([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S/c1-10-17-13-4-3-11(7-14(13)18-10)15(20)16-8-12-9-19(5-6-23-12)24(2,21)22/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: MHKWHHNSNZSEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2505187
• LogD (pH = 7.4): -0.9666117
• Log P: -0.96127063
• 摩尔折射率: 88.0203 cm^3
• 极化性: 35.614113 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.63
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 3