4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 628839
• 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)Cc1cc2c(N(CCC2)C)cc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H38N4O3/c1-30-12-4-5-24-15-23(7-8-27(24)30)16-31-18-26(35-21-25-6-2-3-11-29-25)19-32(28(33)20-31)17-22-9-13-34-14-10-22/h2-3,6-8,11,15,22,26H,4-5,9-10,12-14,16-21H2,1H3
• InChIKey: NLLCDOAWWZOHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-(2-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): 0.97976327
• LogD (pH = 7.4): 2.3524196
• Log P: 2.4768624
• 摩尔折射率: 138.6118 cm^3
• 极化性: 53.318035 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.56
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7