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

• ChemBase编号: 540888
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(cc([nH]1)CCC)CN(C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H25N3O2/c1-4-6-14-10-15(20-19-14)11-21(2)16-9-13-7-5-8-17(22-3)18(13)23-12-16/h5,7-8,10,16H,4,6,9,11-12H2,1-3H3,(H,19,20)
• InChIKey: SGZOSNHUNRRACH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4077891
• LogD (pH = 7.4): 2.862381
• Log P: 3.0529847
• 摩尔折射率: 92.0358 cm^3
• 极化性: 35.295513 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 3.52
• LOG S: -3.38
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3