[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 401629
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1C1CCC1)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H23N3O3/c1-22(11-17-20-19(25-21-17)14-5-3-6-14)10-13-9-15-7-4-8-16(23-2)18(15)24-12-13/h4,7-9,14H,3,5-6,10-12H2,1-2H3
• InChIKey: LNCXKIUKABBBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7871943
• LogD (pH = 7.4): 3.0679576
• Log P: 3.0730205
• 摩尔折射率: 96.8214 cm^3
• 极化性: 36.4688 Å^3
• 极化表面积: 60.62 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: 3.11
• LOG S: -3.34
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6