6-methoxy-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase编号: 598785
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CNC1c2c(OC(C1)(C)C)ccc(c2)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CC(C)(C)Oc2c1cc(OC)cc2)C
• InChI: InChI=1S/C20H27N3O2/c1-6-9-23-13-15(14(2)22-23)12-21-18-11-20(3,4)25-19-8-7-16(24-5)10-17(18)19/h6-8,10,13,18,21H,1,9,11-12H2,2-5H3
• InChIKey: PJQNSEFQZUACPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC传统名: 6-methoxy-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3,4-dihydro-1-benzopyran-4-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2,2-dimethylchroman-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3738635
• LogD (pH = 7.4): 2.1083086
• Log P: 2.8765588
• 摩尔折射率: 111.1262 cm^3
• 极化性: 38.80902 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.04
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6