N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 792526
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-25-18-4-2-3-14-11-15(12-26-19(14)18)20(24)23-13-21(9-10-21)16-5-7-17(22)8-6-16/h2-8,15H,9-13H2,1H3,(H,23,24)
• InChIKey: KSIQCFJETCFOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.717045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8341725
• LogD (pH = 7.4): 3.8341727
• Log P: 3.8341727
• 摩尔折射率: 100.9397 cm^3
• 极化性: 39.46375 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.16
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5