7-methoxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 740232
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(ncc(c1)CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-27-20-8-7-17-11-18(15-28-21(17)12-20)22(26)23-10-9-16-13-24-25(14-16)19-5-3-2-4-6-19/h2-8,12-14,18H,9-11,15H2,1H3,(H,23,26)
• InChIKey: JUQVONQTPBNXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.036659
• LogD (pH = 7.4): 3.036698
• Log P: 3.0366988
• 摩尔折射率: 107.4291 cm^3
• 极化性: 41.71812 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6