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-4-carboxamide

• ChemBase编号: 388522
• 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)cccc2N1CCC(C(=O)N(CCCC)C)CC1)Cc1nonc1C
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nonc1C)C
• InChI: InChI=1S/C23H29N5O4/c1-4-5-11-26(3)21(29)16-9-12-27(13-10-16)19-8-6-7-17-20(19)23(31)28(22(17)30)14-18-15(2)24-32-25-18/h6-8,16H,4-5,9-14H2,1-3H3
• InChIKey: CEHZHCNKEJGZTK-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-4-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-4-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}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5886021
• LogD (pH = 7.4): 1.588721
• Log P: 1.5887226
• 摩尔折射率: 121.5637 cm^3
• 极化性: 44.39592 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: 2.65
• LOG S: -4.18
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5