N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 505352
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O5/c22-19(15-10-16(24-12-15)11-21-5-7-23-8-6-21)20-4-3-14-1-2-17-18(9-14)26-13-25-17/h1-2,9-10,12H,3-8,11,13H2,(H,20,22)
• InChIKey: VMFUQUYHNWKGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.920239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1359168
• LogD (pH = 7.4): 1.4608623
• Log P: 1.467073
• 摩尔折射率: 95.1757 cm^3
• 极化性: 36.510765 Å^3
• 极化表面积: 73.17 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.72
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 6