N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 658591
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C1(C(=O)NCCc2nc(c3ccccc3)ccn2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-22(18-14-17-8-4-5-9-20(17)27-15-18)24-13-11-21-23-12-10-19(25-21)16-6-2-1-3-7-16/h1-10,12,18H,11,13-15H2,(H,24,26)
• InChIKey: PUIJAHWROOVNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.348537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5820894
• LogD (pH = 7.4): 3.5821383
• Log P: 3.5821388
• 摩尔折射率: 103.4878 cm^3
• 极化性: 41.30873 Å^3
• 极化表面积: 64.11 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: 2.88
• LOG S: -4.28
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5