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

• ChemBase编号: 823897
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-18(15(2)22(3)21-14)12-23(9-10-25-4)20(24)17-11-16-7-5-6-8-19(16)26-13-17/h5-8,17H,9-13H2,1-4H3
• InChIKey: FNJMWBFVHBNXEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7533108
• LogD (pH = 7.4): 1.7553562
• Log P: 1.7553824
• 摩尔折射率: 112.434 cm^3
• 极化性: 38.5974 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6