1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 423458
• 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)OCc1ncccc1)Cc1ccc(N2CCCC2)cc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C28H38N4O3/c33-28-21-30(17-23-6-8-26(9-7-23)31-13-3-4-14-31)19-27(35-22-25-5-1-2-12-29-25)20-32(28)18-24-10-15-34-16-11-24/h1-2,5-9,12,24,27H,3-4,10-11,13-22H2
• InChIKey: FFTKVJDPTXALTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-4-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-2-one
• 别名: 6-(2-pyridinylmethoxy)-4-[4-(1-pyrrolidinyl)benzyl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.75
• 极化表面积: 58.14 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9900063
• LogD (pH = 7.4): 2.286933
• Log P: 2.398203
• 摩尔折射率: 138.2422 cm^3
• 极化性: 53.3962 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8