8-methoxy-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 837606
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c(ccc1)CNC1Cc2c(OC1)c(OC)ccc2)c1ncccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C20H21N3O2/c1-24-18-8-4-6-15-12-16(14-25-20(15)18)22-13-17-7-5-11-23(17)19-9-2-3-10-21-19/h2-11,16,22H,12-14H2,1H3
• InChIKey: XFMAQRPBNSMFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39579636
• LogD (pH = 7.4): 1.9443115
• Log P: 3.3759334
• 摩尔折射率: 107.0877 cm^3
• 极化性: 37.61608 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: 3.3
• LOG S: -3.52
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4