1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 320636
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: n1c([nH]c2c1cc(cc2)F)COCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)COCc1[nH]c2c(n1)cc(cc2)F)C
• InChI: InChI=1S/C19H27FN4O3/c1-23(2)13-19(26)6-3-8-24(9-7-19)18(25)12-27-11-17-21-15-5-4-14(20)10-16(15)22-17/h4-5,10,26H,3,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: KSKBNFXNOHLFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 4-[(dimethylamino)methyl]-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 11.2658415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1012897
• LogD (pH = 7.4): -1.5205053
• Log P: 0.24737746
• 摩尔折射率: 100.0568 cm^3
• 极化性: 39.73092 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6