5-[benzyl(methyl)amino]-2-(1,4-dioxan-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 441543
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC1OCCOC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC1COCCO1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-19(11-14-5-3-2-4-6-14)15-9-17(21)20(18-10-15)12-16-13-22-7-8-23-16/h2-6,9-10,16H,7-8,11-13H2,1H3
• InChIKey: GNBVBFQUJRJAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-(1,4-dioxan-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-(1,4-dioxan-2-ylmethyl)pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-(1,4-dioxan-2-ylmethyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.12109
• LogD (pH = 7.4): 1.1210907
• Log P: 1.1210907
• 摩尔折射率: 88.9526 cm^3
• 极化性: 33.352375 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5