N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 493319
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1coc(c1)CN1CCOCC1)cccc2
• InChI: InChI=1S/C19H22N2O4/c22-17-10-13-3-1-2-4-16(13)18(17)20-19(23)14-9-15(25-12-14)11-21-5-7-24-8-6-21/h1-4,9,12,17-18,22H,5-8,10-11H2,(H,20,23)/t17-,18+/m0/s1
• InChIKey: JCPHPKFQFYONBY-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8154745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6937403
• LogD (pH = 7.4): 1.0182987
• Log P: 1.0244989
• 摩尔折射率: 93.5961 cm^3
• 极化性: 35.748425 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 0.22
• LOG S: -3.19
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4