methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 822112
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(noc1CN(C1c2c(CCC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-25(19-9-5-7-15-6-3-4-8-18(15)19)14-20-23-21(24-28-20)16-10-12-17(13-11-16)22(26)27-2/h3-4,6,8,10-13,19H,5,7,9,14H2,1-2H3
• InChIKey: LFEOJUDKGUGGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8524745
• LogD (pH = 7.4): 4.5378227
• Log P: 4.961729
• 摩尔折射率: 118.7746 cm^3
• 极化性: 41.49408 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.94
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5