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

• ChemBase编号: 739591
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13(2)17-12-15(20-23-17)18(22)19-9-5-10-21-11-8-14-6-3-4-7-16(14)21/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,19,22)
• InChIKey: DZYRAEDYZREHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.402783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8369348
• LogD (pH = 7.4): 2.8938475
• Log P: 2.8946273
• 摩尔折射率: 91.941 cm^3
• 极化性: 33.7396 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6