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

• ChemBase编号: 816428
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: C(=O)(NCC1Cc2c(OC1)cc(cc2)OC)c1cc(C#N)ccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C19H18N2O3/c1-23-17-6-5-15-8-14(12-24-18(15)9-17)11-21-19(22)16-4-2-3-13(7-16)10-20/h2-7,9,14H,8,11-12H2,1H3,(H,21,22)
• InChIKey: BBZUGULVQYWVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5344467
• LogD (pH = 7.4): 2.5344467
• Log P: 2.5344467
• 摩尔折射率: 90.6899 cm^3
• 极化性: 34.41564 Å^3
• 极化表面积: 71.35 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: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 4