4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(4-methylpentyl)morpholine

• ChemBase编号: 677801
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(c(C(=O)N3CC(OCC3)CCCC(C)C)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cc(nc2c1c(C)no2)C1CC1)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)5-4-6-16-12-24(9-10-26-16)21(25)17-11-18(15-7-8-15)22-20-19(17)14(3)23-27-20/h11,13,15-16H,4-10,12H2,1-3H3
• InChIKey: SQDVFXSPLCESAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-(4-methylpentyl)morpholine
• 别名: 6-cyclopropyl-3-methyl-4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1883082
• LogD (pH = 7.4): 3.1883097
• Log P: 3.1883097
• 摩尔折射率: 103.4463 cm^3
• 极化性: 39.981457 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6