N-cyclopentyl-2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]propanamide

• ChemBase编号: 675332
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(C(N(Cc1occc1)Cc1ncccc1)C)NC1CCCC1
• Canonical SMILES: CC(N(Cc1ccco1)Cc1ccccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-15(19(23)21-16-7-2-3-8-16)22(14-18-10-6-12-24-18)13-17-9-4-5-11-20-17/h4-6,9-12,15-16H,2-3,7-8,13-14H2,1H3,(H,21,23)
• InChIKey: BJYAQJFRXSZXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]propanamide
• IUPAC传统名: N-cyclopentyl-2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]propanamide
• 别名: N-cyclopentyl-2-[(2-furylmethyl)(pyridin-2-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 14.894845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1024125
• LogD (pH = 7.4): 2.3764489
• Log P: 2.3813448
• 摩尔折射率: 92.6357 cm^3
• 极化性: 36.30313 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: 2.34
• LOG S: -2.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7