N-(furan-2-ylmethyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

• ChemBase编号: 679962
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: C(=O)(CCN1CC(COCC1)CO)NCc1occc1
• Canonical SMILES: OCC1COCCN(C1)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C14H22N2O4/c17-10-12-9-16(5-7-19-11-12)4-3-14(18)15-8-13-2-1-6-20-13/h1-2,6,12,17H,3-5,7-11H2,(H,15,18)
• InChIKey: VKMNUTXLIHZQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• 别名: N-(2-furylmethyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.772105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6082168
• LogD (pH = 7.4): -1.8539097
• Log P: -0.7481979
• 摩尔折射率: 74.4187 cm^3
• 极化性: 28.970675 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.6
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6