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

• ChemBase编号: 360227
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H24N4O4/c1-14-21(25-30-23-14)20-7-4-10-26(20)22(27)19-12-18(29-24-19)13-28-17-9-8-15-5-2-3-6-16(15)11-17/h8-9,11-12,20H,2-7,10,13H2,1H3
• InChIKey: GDINIIULTSEAQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1046054
• LogD (pH = 7.4): 3.1046054
• Log P: 3.1046054
• 摩尔折射率: 110.7741 cm^3
• 极化性: 40.92602 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.03
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5