5-(morpholin-4-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]furan-3-carboxamide

• ChemBase编号: 650102
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-22(18-14-19(27-16-18)15-24-10-12-26-13-11-24)23-21-9-5-4-8-20(21)17-6-2-1-3-7-17/h1-3,6-7,14,16,20-21H,4-5,8-13,15H2,(H,23,25)/t20-,21+/m0/s1
• InChIKey: DXKLMUFWJDOQRL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(1R,2S)-2-phenylcyclohexyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[(1R*,2S*)-2-phenylcyclohexyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.027843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.79775
• LogD (pH = 7.4): 3.122546
• Log P: 3.1287525
• 摩尔折射率: 105.622 cm^3
• 极化性: 40.636063 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5