3-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 426153
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2nc(ncc2c2c(C)cccc2)c2cnccc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C29H29N5O2/c1-19-7-2-3-9-22(19)24-18-31-28(21-8-6-14-30-17-21)32-26(24)20-12-15-34(16-13-20)29(35)27-23-10-4-5-11-25(23)36-33-27/h2-3,6-9,14,17-18,20H,4-5,10-13,15-16H2,1H3
• InChIKey: VSWTUTIYZPLXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({4-[5-(2-methylphenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.929629
• LogD (pH = 7.4): 4.938231
• Log P: 4.938342
• 摩尔折射率: 149.9971 cm^3
• 极化性: 54.02065 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -6.69
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4