1-(2-ethoxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 396063
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NCC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C20H27N3O4/c1-4-26-9-8-23-17(10-14(2)22-23)20(24)21-12-15-11-16-6-5-7-18(25-3)19(16)27-13-15/h5-7,10,15H,4,8-9,11-13H2,1-3H3,(H,21,24)
• InChIKey: SQFIDUATTUZCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methylpyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.42275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4673039
• LogD (pH = 7.4): 1.467413
• Log P: 1.4674144
• 摩尔折射率: 114.1328 cm^3
• 极化性: 39.168823 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8