1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 783048
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-26-21-3-4-22-20(14-21)13-19(17-27-22)16-25-10-2-9-24(11-12-25)15-18-5-7-23-8-6-18/h3-8,13-14H,2,9-12,15-17H2,1H3
• InChIKey: XXOPCDYZJRUAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0052239
• LogD (pH = 7.4): 0.742777
• Log P: 2.1042628
• 摩尔折射率: 109.0123 cm^3
• 极化性: 42.070457 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 2.66
• LOG S: -1.83
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5