(1s,4s)-4-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 770039
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C18H25NO4/c1-22-16-7-4-14-8-12(11-23-17(14)9-16)10-19-18(21)13-2-5-15(20)6-3-13/h4,7,9,12-13,15,20H,2-3,5-6,8,10-11H2,1H3,(H,19,21)/t12?,13-,15+
• InChIKey: FSXXGIBBFSJTLL-ZNCRDSNSSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5509593
• LogD (pH = 7.4): 1.5509598
• Log P: 1.55096
• 摩尔折射率: 87.1695 cm^3
• 极化性: 34.15992 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.76
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4