2-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 485877
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C21H26N4O2/c1-16-7-8-20(26)25(22-16)15-21(27)24-10-4-9-23(11-12-24)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3
• InChIKey: LVMVEAYEMFCCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.602791
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9215876
• LogD (pH = 7.4): -0.2012168
• Log P: 1.0650405
• 摩尔折射率: 106.2972 cm^3
• 极化性: 40.039246 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: 1.19
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3