3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 508261
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C21H26N2O3/c1-15-8-10-17(11-9-15)25-14-16-5-4-12-23(13-16)21(24)20-18-6-2-3-7-19(18)26-22-20/h8-11,16H,2-7,12-14H2,1H3
• InChIKey: GLSCLXGVGCDYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.905772
• LogD (pH = 7.4): 3.905772
• Log P: 3.905772
• 摩尔折射率: 101.2581 cm^3
• 极化性: 37.99906 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4