N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 684092
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)COCC1OCCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)COCC1CCCO1
• InChI: InChI=1S/C19H26N4O4/c1-22-15-5-2-6-16(23-7-10-25-11-8-23)18(15)19(21-22)20-17(24)13-26-12-14-4-3-9-27-14/h2,5-6,14H,3-4,7-13H2,1H3,(H,20,21,24)
• InChIKey: YTZGISOCRNNPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(tetrahydrofuran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.999403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3861492
• LogD (pH = 7.4): 1.3860586
• Log P: 1.3861625
• 摩尔折射率: 114.6768 cm^3
• 极化性: 39.62762 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6