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

• ChemBase编号: 670889
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1Cc2c(OC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H27N3O3/c1-24(12-19-17-6-4-3-5-7-18(17)22-23-19)21(25)15-10-14-11-16(26-2)8-9-20(14)27-13-15/h8-9,11,15H,3-7,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: ROMYSTOSBFJYQZ-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}-6-methoxy-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}-6-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.932466
• Log P: 2.9324675
• 摩尔折射率: 104.489 cm^3
• 极化性: 39.776413 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.421308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9323554

Provided by Chembridge

• Log P: 3.33
• LOG S: -4.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1