N-(furan-2-ylmethyl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 779022
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N(C(=O)CCN1OCCCC1)(Cc1occc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccncc1)CCN1CCCCO1
• InChI: InChI=1S/C18H23N3O3/c22-18(7-11-21-10-1-2-13-24-21)20(15-17-4-3-12-23-17)14-16-5-8-19-9-6-16/h3-6,8-9,12H,1-2,7,10-11,13-15H2
• InChIKey: WFBPXXNGXNUCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(2-furylmethyl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74584126
• LogD (pH = 7.4): 0.8543319
• Log P: 0.855958
• 摩尔折射率: 90.3401 cm^3
• 极化性: 35.162884 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.67
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7