N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 720957
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O3/c1-15-9-19(29-23-15)13-24(2)21(28)14-26-20(27)10-18(11-22-26)25-8-7-16-5-3-4-6-17(16)12-25/h3-6,9-11H,7-8,12-14H2,1-2H3
• InChIKey: KEZSBWPQSPOHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[6-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxopyridazin-1-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-6-oxo-1(6H)-pyridazinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.582327
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62546617
• LogD (pH = 7.4): 0.62547064
• Log P: 0.6254707
• 摩尔折射率: 110.6978 cm^3
• 极化性: 40.458073 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: 0.02
• LOG S: -3.39
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5