N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 706715
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C20H20FN3O2/c21-15-5-6-16-17(12-15)24-19(23-16)7-9-22-20(25)14-8-10-26-18-4-2-1-3-13(18)11-14/h1-6,12,14H,7-11H2,(H,22,25)(H,23,24)
• InChIKey: ABZXLXCBKCTIIR-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]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.404666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5810723
• LogD (pH = 7.4): 2.8428905
• Log P: 2.8476908
• 摩尔折射率: 95.7575 cm^3
• 极化性: 37.932102 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: 3.11
• LOG S: -4.43
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4