1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 423361
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-7-8-21-20(13-16)17(2)22(28-21)23(27)26-10-4-9-25(11-12-26)15-18-5-3-6-19(24)14-18/h3,5-8,13-14H,4,9-12,15H2,1-2H3
• InChIKey: FVYOAQLMYHCPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7067006
• LogD (pH = 7.4): 4.0240903
• Log P: 4.1514597
• 摩尔折射率: 109.4753 cm^3
• 极化性: 42.160664 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.6
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3