N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 500989
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O3/c1-22(12-16-15-6-2-3-7-17(15)27-21-16)19(26)13-24-18(25)10-14(11-20-24)23-8-4-5-9-23/h10-11H,2-9,12-13H2,1H3
• InChIKey: ZGDVRQAMKAHPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586885
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5133539
• LogD (pH = 7.4): 0.51335496
• Log P: 0.51335496
• 摩尔折射率: 102.8391 cm^3
• 极化性: 37.540276 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.24
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5