2-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 695453
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-19(15-24-20(26)18-9-4-1-6-16(18)14-21-24)23-11-5-10-22(12-13-23)17-7-2-3-8-17/h1,4,6,9,14,17H,2-3,5,7-8,10-13,15H2
• InChIKey: ZWKYLANKKVLCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.602379
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6160821
• LogD (pH = 7.4): -0.03112865
• Log P: 1.593739
• 摩尔折射率: 102.1031 cm^3
• 极化性: 38.36771 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3