N-[3-(cyclopentyloxy)propyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 500628
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(c2c(CC1)cccc2)C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCCOC1CCCC1
• InChI: InChI=1S/C18H25NO2/c20-18(17-11-10-14-6-1-4-9-16(14)17)19-12-5-13-21-15-7-2-3-8-15/h1,4,6,9,15,17H,2-3,5,7-8,10-13H2,(H,19,20)
• InChIKey: KYKBRFUNXMFHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.879766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9880953
• LogD (pH = 7.4): 2.9880955
• Log P: 2.9880955
• 摩尔折射率: 84.2201 cm^3
• 极化性: 32.86624 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.87
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6