N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 573498
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O4/c22-19(20-16-9-14-3-1-2-4-18(14)25-13-16)15-10-17(24-12-15)11-21-5-7-23-8-6-21/h1-4,10,12,16H,5-9,11,13H2,(H,20,22)
• InChIKey: QIGUSAOMVMDZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.999561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2434765
• LogD (pH = 7.4): 1.5682056
• Log P: 1.5744103
• 摩尔折射率: 93.5732 cm^3
• 极化性: 35.80848 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.69
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4