N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 365261
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1Cc2c(OC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H29N3O3/c1-5-24-16(3)19(15(2)22-24)13-23(10-11-26-4)21(25)18-12-17-8-6-7-9-20(17)27-14-18/h6-9,18H,5,10-14H2,1-4H3
• InChIKey: FQBBTRGRVXBYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1102517
• LogD (pH = 7.4): 2.112166
• Log P: 2.1121902
• 摩尔折射率: 117.1826 cm^3
• 极化性: 40.436363 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.24
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7