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

• ChemBase编号: 445948
• 分子式: C28H31N5O5
• 平均质量: 517.57624
• 单一同位素质量: 517.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nonc2C)C)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C28H31N5O5/c1-18-23(30-38-29-18)17-31(2)26(34)20-8-6-13-32(16-20)24-11-5-10-22-25(24)28(36)33(27(22)35)14-12-19-7-4-9-21(15-19)37-3/h4-5,7,9-11,15,20H,6,8,12-14,16-17H2,1-3H3
• InChIKey: ZXNAODHBDPKOGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.276155
• LogD (pH = 7.4): 2.2761936
• Log P: 2.276194
• 摩尔折射率: 143.3669 cm^3
• 极化性: 52.806347 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.14
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 7