N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 562134
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N3O2/c1-23(12-18-16-8-3-2-4-9-17(16)21-22-18)20(24)15-11-14-7-5-6-10-19(14)25-13-15/h5-7,10,15H,2-4,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: COZXTBRBMFEQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0900266
• LogD (pH = 7.4): 3.0901372
• Log P: 3.0901387
• 摩尔折射率: 98.0258 cm^3
• 极化性: 37.252598 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3