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

• ChemBase编号: 693974
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n(nc1)CCC)C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCn1ncc(c1C)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H25N3O2/c1-4-8-21-13(2)15(11-20-21)10-19-16-9-14-6-5-7-17(22-3)18(14)23-12-16/h5-7,11,16,19H,4,8-10,12H2,1-3H3
• InChIKey: ZRGBRTIYRHCQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32017884
• LogD (pH = 7.4): 1.2622713
• Log P: 2.6243804
• 摩尔折射率: 102.6269 cm^3
• 极化性: 35.214268 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.7
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3