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

• ChemBase编号: 782762
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(ncc(c1)CCNC1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-25-20-9-5-6-17-12-18(15-26-21(17)20)22-11-10-16-13-23-24(14-16)19-7-3-2-4-8-19/h2-9,13-14,18,22H,10-12,15H2,1H3
• InChIKey: QNAWGKHACMUHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.327018
• LogD (pH = 7.4): 1.4613537
• Log P: 3.4921083
• 摩尔折射率: 102.4179 cm^3
• 极化性: 40.060013 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: 3.41
• LOG S: -4.51
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5