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

• ChemBase编号: 503451
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-11-15(2)23(21-14)10-6-9-22(3)20(24)17-12-16-7-5-8-18(25-4)19(16)26-13-17/h5,7-8,11,17H,6,9-10,12-13H2,1-4H3
• InChIKey: FFQLGARMPLPHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-8-methoxy-N-methyl-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7788347
• LogD (pH = 7.4): 1.7818555
• Log P: 1.7818941
• 摩尔折射率: 112.1955 cm^3
• 极化性: 38.665295 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: 2.45
• LOG S: -3.9
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6