4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 785612
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)C/C=C/c1ccc(N(C)C)cc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(C/C=C/c2ccc(cc2)N(C)C)CC(CN1CC1CCOCC1)OCc1ccncc1
• InChI: InChI=1S/C28H38N4O3/c1-30(2)26-7-5-23(6-8-26)4-3-15-31-19-27(35-22-25-9-13-29-14-10-25)20-32(28(33)21-31)18-24-11-16-34-17-12-24/h3-10,13-14,24,27H,11-12,15-22H2,1-2H3/b4-3+
• InChIKey: SGWFXSWBAQBWIM-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2886801
• LogD (pH = 7.4): 2.459482
• Log P: 2.520849
• 摩尔折射率: 141.542 cm^3
• 极化性: 53.959305 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.74
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8