N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 558945
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H21FN4O3/c1-23(11-18-21-16-3-2-14(20)9-17(16)22-18)19(25)13-8-15(27-12-13)10-24-4-6-26-7-5-24/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,21,22)
• InChIKey: ATSFQHRLMQCPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.068997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8013911
• LogD (pH = 7.4): 1.2724426
• Log P: 1.280981
• 摩尔折射率: 98.0044 cm^3
• 极化性: 38.001934 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5