N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 500004
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O5/c1-20(10-14-2-3-17-18(8-14)26-13-25-17)19(22)15-9-16(24-12-15)11-21-4-6-23-7-5-21/h2-3,8-9,12H,4-7,10-11,13H2,1H3
• InChIKey: NMOXKOIDGIEJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0721158
• LogD (pH = 7.4): 1.3959087
• Log P: 1.4020878
• 摩尔折射率: 95.3174 cm^3
• 极化性: 36.50864 Å^3
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 5