2-(dimethylamino)-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}acetamide

• ChemBase编号: 628428
• 分子式: C18H27N5O4S
• 平均质量: 409.50308
• 单一同位素质量: 409.17837537
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCNC(=O)CN(C)C)C
• Canonical SMILES: CN(CC(=O)NCCn1c(C)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H27N5O4S/c1-14-20-16-12-15(28(25,26)22-8-10-27-11-9-22)4-5-17(16)23(14)7-6-19-18(24)13-21(2)3/h4-5,12H,6-11,13H2,1-3H3,(H,19,24)
• InChIKey: XOPGWPJPMMGXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-1-yl]ethyl}acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-{2-[2-methyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-1-yl]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.761524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6991794
• LogD (pH = 7.4): -1.0013307
• Log P: -0.64551145
• 摩尔折射率: 106.1543 cm^3
• 极化性: 42.823578 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6