4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 528570
• 分子式: C18H19NO3
• 平均质量: 297.34836
• 单一同位素质量: 297.13649347
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H19NO3/c1-21-16-7-6-15-9-13(11-22-17(15)10-16)8-12-2-4-14(5-3-12)18(19)20/h2-7,10,13H,8-9,11H2,1H3,(H2,19,20)
• InChIKey: CMWDGHTZFPJBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.747837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9363456
• LogD (pH = 7.4): 2.9363463
• Log P: 2.9363463
• 摩尔折射率: 85.141 cm^3
• 极化性: 32.428535 Å^3
• 极化表面积: 61.55 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.02
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4