3-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 332853
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1noc2c1CCCC2)SCCN1CCOCC1
• InChI: InChI=1S/C24H33N5O3S/c1-17-15-25-24(33-14-11-28-9-12-31-13-10-28)26-21(17)18-5-4-8-29(16-18)23(30)22-19-6-2-3-7-20(19)32-27-22/h15,18H,2-14,16H2,1H3
• InChIKey: KXRFGQFNRWBUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4955006
• LogD (pH = 7.4): 3.208601
• Log P: 3.2323344
• 摩尔折射率: 131.4544 cm^3
• 极化性: 49.334457 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.31
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6