N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 432819
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H22FN3O2/c1-17(2)10-11(6-8-23-17)16(22)19-7-5-15-20-13-4-3-12(18)9-14(13)21-15/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LDUFALRNYPJVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.40471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5085391
• LogD (pH = 7.4): 1.7703573
• Log P: 1.7751577
• 摩尔折射率: 84.9362 cm^3
• 极化性: 33.889053 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.19
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4