3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 362492
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cc(no1)Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H20ClN5O3/c18-15-9-12(26-21-15)1-2-16(24)23-4-3-13-14(10-23)19-11-20-17(13)22-5-7-25-8-6-22/h9,11H,1-8,10H2
• InChIKey: GIWKYNPOJTUWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): 1.0383245
• LogD (pH = 7.4): 1.0549412
• Log P: 1.0551573
• 摩尔折射率: 98.8027 cm^3
• 极化性: 36.19987 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0