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

• ChemBase编号: 433436
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-11-15(2)22(20-14)10-6-9-21(3)19(23)17-12-16-7-4-5-8-18(16)24-13-17/h4-5,7-8,11,17H,6,9-10,12-13H2,1-3H3
• InChIKey: GVOCWQONJJDRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.63

JChem

• 摩尔折射率: 105.7323 cm^3
• 极化性: 36.14006 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.936506
• LogD (pH = 7.4): 1.9395267
• Log P: 1.9395654