3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 562285
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C23H28N2O4/c1-15(2)28-18-9-5-7-16(13-18)22(26)17-8-6-12-25(14-17)23(27)21-19-10-3-4-11-20(19)29-24-21/h5,7,9,13,15,17H,3-4,6,8,10-12,14H2,1-2H3
• InChIKey: SFWHQUOMSOJHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: (3-isopropoxyphenyl)[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.241777
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8369508
• LogD (pH = 7.4): 3.8369508
• Log P: 3.8369508
• 摩尔折射率: 111.1891 cm^3
• 极化性: 41.823204 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 3.62
• LOG S: -4.65
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4