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

• ChemBase编号: 539988
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C1(C(=O)NCC2(c3ccccc3)CCOCC2)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-26-20-8-7-17-13-18(15-28-21(17)14-20)22(25)24-16-23(9-11-27-12-10-23)19-5-3-2-4-6-19/h2-8,14,18H,9-13,15-16H2,1H3,(H,24,25)
• InChIKey: KGSHABKGBLPSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.438771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8713374
• LogD (pH = 7.4): 2.8713377
• Log P: 2.8713377
• 摩尔折射率: 107.4864 cm^3
• 极化性: 41.97094 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5