N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 778330
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-17-11-18(24-21-17)19(23)20-8-5-9-22-12-15-6-3-4-7-16(15)13-22/h3-4,6-7,11,14H,5,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: FWOWIGWKADHADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.459491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31919953
• LogD (pH = 7.4): 2.008652
• Log P: 2.449907
• 摩尔折射率: 95.7723 cm^3
• 极化性: 36.030567 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.18
• LOG S: -3.45
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7