4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}thiomorpholine

• ChemBase编号: 700716
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCSCC1
• InChI: InChI=1S/C19H22N2O3S/c22-19(21-7-9-25-10-8-21)18-12-17(24-20-18)13-23-16-6-5-14-3-1-2-4-15(14)11-16/h5-6,11-12H,1-4,7-10,13H2
• InChIKey: BZULWVVPFBIUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}thiomorpholine
• IUPAC传统名: 4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}thiomorpholine
• 别名: 4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3218498
• LogD (pH = 7.4): 3.3218498
• Log P: 3.3218498
• 摩尔折射率: 99.7954 cm^3
• 极化性: 37.46144 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: 3.26
• LOG S: -4.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4