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

• ChemBase编号: 390483
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-21(9-5-6-14-11-20-22(2)12-14)19(23)16-10-15-7-4-8-17(24-3)18(15)25-13-16/h4,7-8,11-12,16H,5-6,9-10,13H2,1-3H3
• InChIKey: SBMXOOTXJROVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.046881
• LogD (pH = 7.4): 2.0469837
• Log P: 2.046985
• 摩尔折射率: 107.4685 cm^3
• 极化性: 36.902725 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: 1.63
• LOG S: -3.1
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6