1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 378347
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC(=C)C)CC)CCC1)CC1OCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)CC(=C)C
• InChI: InChI=1S/C25H33N3O4/c1-4-26(14-17(2)3)23(29)18-8-6-12-27(15-18)21-11-5-10-20-22(21)25(31)28(24(20)30)16-19-9-7-13-32-19/h5,10-11,18-19H,2,4,6-9,12-16H2,1,3H3
• InChIKey: AUDXYKSANFHKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6445389
• LogD (pH = 7.4): 2.6445782
• Log P: 2.6445787
• 摩尔折射率: 124.9316 cm^3
• 极化性: 46.794666 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.73
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6