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

• ChemBase编号: 682603
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H24N2O4/c23-20(16-11-18(25-14-16)13-22-7-9-24-10-8-22)21-12-17-6-5-15-3-1-2-4-19(15)26-17/h1-4,11,14,17H,5-10,12-13H2,(H,21,23)/t17-/m1/s1
• InChIKey: KPIARSWVPSPDQC-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.888797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.687899
• LogD (pH = 7.4): 2.0127704
• Log P: 2.018979
• 摩尔折射率: 98.1742 cm^3
• 极化性: 37.57187 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5