2-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 648617
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(o1)cccc2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C20H23N5O3/c1-23(2)15-11-18(26)25(21-12-15)13-19(27)24-9-7-14(8-10-24)20-22-16-5-3-4-6-17(16)28-20/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: IVUHVJNWYKMDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 2-{2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.6154785
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4601049
• LogD (pH = 7.4): 0.46010572
• Log P: 0.46010575
• 摩尔折射率: 105.154 cm^3
• 极化性: 40.3566 Å^3
• 极化表面积: 82.25 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: 1.34
• LOG S: -3.12
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4