1-(5-fluoro-1H-indole-2-carbonyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 527464
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H22FN3O3/c1-29-18-4-2-3-15(11-18)14-26-10-9-25(8-7-21(26)27)22(28)20-13-16-12-17(23)5-6-19(16)24-20/h2-6,11-13,24H,7-10,14H2,1H3
• InChIKey: FEIWNTJFHJDCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(3-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.399301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1833856
• LogD (pH = 7.4): 2.183382
• Log P: 2.1833858
• 摩尔折射率: 107.6166 cm^3
• 极化性: 41.666534 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 2.87
• LOG S: -3.98
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3