N-butyl-N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 667208
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1nonc1C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)C
• InChI: InChI=1S/C23H29N5O4/c1-4-5-11-26(3)21(29)16-8-7-12-27(13-16)19-10-6-9-17-20(19)23(31)28(22(17)30)14-18-15(2)24-32-25-18/h6,9-10,16H,4-5,7-8,11-14H2,1-3H3
• InChIKey: HLZQKVDRELTXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-butyl-N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-butyl-N-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7445916
• LogD (pH = 7.4): 1.7446296
• Log P: 1.7446301
• 摩尔折射率: 121.4097 cm^3
• 极化性: 44.395893 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.79
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5