4-(5-fluoro-1H-indole-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 327629
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C26H29FN4O4/c27-21-3-4-23-20(10-21)11-24(29-23)26(33)31-15-22(35-17-19-2-1-7-28-12-19)14-30(25(32)16-31)13-18-5-8-34-9-6-18/h1-4,7,10-12,18,22,29H,5-6,8-9,13-17H2
• InChIKey: YHOBXFFPTSZKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-1H-indole-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-fluoro-1H-indole-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(5-fluoro-1H-indol-2-yl)carbonyl]-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.38426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2608027
• LogD (pH = 7.4): 1.3201209
• Log P: 1.3209503
• 摩尔折射率: 128.3043 cm^3
• 极化性: 49.97527 Å^3
• 极化表面积: 87.76 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: 2.7
• LOG S: -4.87
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6