2-[3-(4-fluorophenoxy)propyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 370468
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCCOc1ccc(F)cc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-22-8-2-9-23(12-11-22)17-14-19(25)24(21-15-17)10-3-13-26-18-6-4-16(20)5-7-18/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: LDDVIOMFPLYGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxy)propyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[3-(4-fluorophenoxy)propyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[3-(4-fluorophenoxy)propyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7736685
• LogD (pH = 7.4): -0.12413914
• Log P: 1.356117
• 摩尔折射率: 101.1013 cm^3
• 极化性: 37.523533 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6