N-cyclopentyl-2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}propanamide

• ChemBase编号: 468106
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NC1CCCC1)C(NCc1c(cc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H28N2O2/c1-13(19(22)21-17-8-3-4-9-17)20-12-16-10-14-6-5-7-15(14)11-18(16)23-2/h10-11,13,17,20H,3-9,12H2,1-2H3,(H,21,22)
• InChIKey: HKWXNLQLDXTNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.523654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.942512
• LogD (pH = 7.4): 2.653191
• Log P: 3.199792
• 摩尔折射率: 92.361 cm^3
• 极化性: 36.062363 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 3.33
• LOG S: -4.35
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6