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

• ChemBase编号: 694672
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C1(NC(=O)C2Cc3c(OC2)c(OC)ccc3)(CC1)Cc1c(C)cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H25NO3/c1-15-6-3-4-7-17(15)13-22(10-11-22)23-21(24)18-12-16-8-5-9-19(25-2)20(16)26-14-18/h3-9,18H,10-14H2,1-2H3,(H,23,24)
• InChIKey: KPKHFHHYXVEXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.66
• LOG S: -4.89
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.8536348
• LogD (pH = 7.4): 3.8536348
• Log P: 3.8536348
• 摩尔折射率: 101.2094 cm^3
• 极化性: 39.363445 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
• Acid pKa: 15.306307
• 质子受体: 3
• 质子供体: 1