N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 536229
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(C1Oc2c(CC1)cccc2)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H21N3O2/c1-23(15-16-7-10-18(11-8-16)24-14-4-13-22-24)21(25)20-12-9-17-5-2-3-6-19(17)26-20/h2-8,10-11,13-14,20H,9,12,15H2,1H3
• InChIKey: NWWITZCACYCDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.608631
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4406154
• LogD (pH = 7.4): 3.4406717
• Log P: 3.4406724
• 摩尔折射率: 100.8516 cm^3
• 极化性: 39.20587 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4