2-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 828625
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C16H25N5O2/c1-3-13-9-15(23-18-13)12-21-16(22)10-14(11-17-21)20-6-4-5-19(2)7-8-20/h10-11,15H,3-9,12H2,1-2H3
• InChIKey: CZRVEXZBDDIMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6087794
• LogD (pH = 7.4): -0.9501279
• Log P: 0.5302458
• 摩尔折射率: 90.4345 cm^3
• 极化性: 33.809784 Å^3
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.59
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 4