5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 415830
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H23N3O3S/c26-22(25-10-3-6-20(25)21-23-9-11-29-21)19-13-18(28-24-19)14-27-17-8-7-15-4-1-2-5-16(15)12-17/h7-9,11-13,20H,1-6,10,14H2
• InChIKey: ZLCYQOBGWZTVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0347123
• LogD (pH = 7.4): 4.0348754
• Log P: 4.0348773
• 摩尔折射率: 110.8696 cm^3
• 极化性: 41.79316 Å^3
• 极化表面积: 68.46 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: 3.52
• LOG S: -5.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5