2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 497523
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-17-6-8-18(9-7-17)24-10-3-11-25(13-12-24)20(27)15-26-21(28)19-5-2-1-4-16(19)14-23-26/h1-2,4-9,14H,3,10-13,15H2
• InChIKey: KRYJFUMRYJQTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.602243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2491226
• LogD (pH = 7.4): 2.2725523
• Log P: 2.2728593
• 摩尔折射率: 106.4048 cm^3
• 极化性: 38.781654 Å^3
• 极化表面积: 56.22 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: 2.0
• LOG S: -3.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3