N-[(1R,2R)-2-hydroxycyclohexyl]-6-methoxy-3-methyl-N-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 822235
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCCN(C(=O)c1oc2c(c1C)ccc(c2)OC)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H27NO4/c1-4-11-21(16-7-5-6-8-17(16)22)20(23)19-13(2)15-10-9-14(24-3)12-18(15)25-19/h9-10,12,16-17,22H,4-8,11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: KMYZLTQWOLOHMM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-6-methoxy-3-methyl-N-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-6-methoxy-3-methyl-N-propyl-1-benzofuran-2-carboxamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-6-methoxy-3-methyl-N-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3098102
• LogD (pH = 7.4): 3.3098102
• Log P: 3.3098102
• 摩尔折射率: 96.8011 cm^3
• 极化性: 38.28871 Å^3
• 极化表面积: 62.91 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: 2.37
• LOG S: -3.74
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5