N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 318166
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c12C(OCCc1cccc2)CNC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-25-17-8-6-16(7-9-17)19(23)10-11-21(24)22-14-20-18-5-3-2-4-15(18)12-13-26-20/h2-9,20H,10-14H2,1H3,(H,22,24)
• InChIKey: UZSPNTAFUWARAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.892498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3919713
• LogD (pH = 7.4): 2.3919713
• Log P: 2.3919713
• 摩尔折射率: 99.1721 cm^3
• 极化性: 38.311924 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7