1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 657936
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-16-4-5-20-19(14-16)17(2)21(27-20)22(26)25-11-3-10-24(12-13-25)15-18-6-8-23-9-7-18/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: CWLWNCKDZIQPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1812772
• LogD (pH = 7.4): 2.6137514
• Log P: 2.7910855
• 摩尔折射率: 107.102 cm^3
• 极化性: 41.62529 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.31
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3