3-(3-chloro-1,2-oxazol-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 493033
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCc1cc(no1)Cl
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O3/c1-23-13-3-2-4-14(24-7-9-26-10-8-24)17(13)18(21-23)20-16(25)6-5-12-11-15(19)22-27-12/h2-4,11H,5-10H2,1H3,(H,20,21,25)
• InChIKey: JHYPYDYDUCOORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.364543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3734512
• LogD (pH = 7.4): 2.3734195
• Log P: 2.3734643
• 摩尔折射率: 116.6312 cm^3
• 极化性: 39.171753 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 1.26
• LOG S: -3.12
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5