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

• ChemBase编号: 343109
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(n(nc1)CC)C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnn(c1C)CC
• InChI: InChI=1S/C17H23N3O2/c1-4-20-12(2)14(10-19-20)9-18-15-8-13-6-5-7-16(21-3)17(13)22-11-15/h5-7,10,15,18H,4,8-9,11H2,1-3H3
• InChIKey: VBHOAVPYFFYCJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84278005
• LogD (pH = 7.4): 0.73959917
• Log P: 2.101858
• 摩尔折射率: 98.1029 cm^3
• 极化性: 33.372643 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3