N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 769934
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N1CCOCC1)[C@@H]1C[C@H](NC(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCOCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N2O4/c22-18(14-2-4-17-13(11-14)5-8-25-17)20-16-3-1-15(12-16)19(23)21-6-9-24-10-7-21/h2,4,11,15-16H,1,3,5-10,12H2,(H,20,22)/t15-,16+/m0/s1
• InChIKey: KLZSZCBIBRCZEA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.196152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92913413
• LogD (pH = 7.4): 0.92913485
• Log P: 0.92913485
• 摩尔折射率: 93.1491 cm^3
• 极化性: 35.608154 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3