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

• ChemBase编号: 643528
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(ncc(c1)CN(C(=O)C1Oc2c(CC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O2/c1-23(14-16-13-22-24(15-16)18-8-3-2-4-9-18)21(25)20-12-11-17-7-5-6-10-19(17)26-20/h2-10,13,15,20H,11-12,14H2,1H3
• InChIKey: KBDIFMIRGIZKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.60766
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4406412
• LogD (pH = 7.4): 3.4406722
• Log P: 3.4406724
• 摩尔折射率: 100.8516 cm^3
• 极化性: 39.206436 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