6-ethyl-3-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 728006
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O2/c1-4-20-16(2)13-19(21(27)24(20)3)22(28)26-10-6-9-25(11-12-26)15-17-7-5-8-18(23)14-17/h5,7-8,13-14H,4,6,9-12,15H2,1-3H3
• InChIKey: XUBLPGLIFNBYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34807646
• LogD (pH = 7.4): 1.92597
• Log P: 2.2104013
• 摩尔折射率: 111.0015 cm^3
• 极化性: 41.44986 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.4
• LOG S: -4.06
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4