3-(azocan-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 324433
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N(C(=O)CCN1CCCCCCC1)(Cc1occc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)Cc1ccco1)CCN1CCCCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-21(10-14-23-12-4-2-1-3-5-13-23)24(18-20-9-7-15-26-20)17-19-8-6-11-22-16-19/h6-9,11,15-16H,1-5,10,12-14,17-18H2
• InChIKey: QCOZCUVAOGQVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-azocan-1-yl-N-(2-furylmethyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9400438
• LogD (pH = 7.4): 0.099061005
• Log P: 2.576599
• 摩尔折射率: 103.1909 cm^3
• 极化性: 39.986088 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.29
• LOG S: -3.3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7