1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 528773
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)CCN2OCCCC2)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H29N3O4/c22-11-6-16-14-20(10-9-19(16)15-17-4-3-12-24-17)18(23)5-8-21-7-1-2-13-25-21/h3-4,12,16,22H,1-2,5-11,13-15H2
• InChIKey: OPZVEMNKLGIJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-{1-(2-furylmethyl)-4-[3-(1,2-oxazinan-2-yl)propanoyl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5399972
• LogD (pH = 7.4): -0.44315842
• Log P: -0.37409833
• 摩尔折射率: 94.7624 cm^3
• 极化性: 37.1167 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 7