N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 465034
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H26N2O4/c1-21(2)11-16-9-15(3-4-19(16)27-21)12-22-20(24)17-10-18(26-14-17)13-23-5-7-25-8-6-23/h3-4,9-10,14H,5-8,11-13H2,1-2H3,(H,22,24)
• InChIKey: GZCCAIKEBVQSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 极化性: 39.40246 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.913484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8035706
• LogD (pH = 7.4): 2.1283414
• Log P: 2.1345472
• 摩尔折射率: 103.4836 cm^3

Provided by Chembridge

• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8