2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 748888
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)COCc1[nH]c2c(n1)cc(cc2)F)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20FN3O2S/c1-3-8-23(10-15-6-4-13(2)26-15)19(24)12-25-11-18-21-16-7-5-14(20)9-17(16)22-18/h3-7,9H,1,8,10-12H2,2H3,(H,21,22)
• InChIKey: CAZXHHZEBOZHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4109178
• LogD (pH = 7.4): 3.4829469
• Log P: 3.4840071
• 摩尔折射率: 99.5007 cm^3
• 极化性: 38.860134 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8