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

• ChemBase编号: 751967
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C16H23N5O2/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/h9-11H,3-8,12H2,1-2H3
• InChIKey: INIOPEBFCVYVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-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-1,2-oxazol-5-yl)methyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[(3-ethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.779457
• LogD (pH = 7.4): -1.1299248
• Log P: 0.3503314
• 摩尔折射率: 90.6178 cm^3
• 极化性: 33.09586 Å^3
• 极化表面积: 65.18 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: 0.43
• LOG S: -1.88
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4