4-(1-methylazepane-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 442297
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: N1(C(=O)C2N(C)CCCCC2)CC(=O)N(CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H38N4O4/c1-27-12-4-2-3-5-23(27)25(31)29-17-22(33-19-21-6-10-26-11-7-21)16-28(24(30)18-29)15-20-8-13-32-14-9-20/h6-7,10-11,20,22-23H,2-5,8-9,12-19H2,1H3
• InChIKey: MCNBKBVNLILQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methylazepane-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-methylazepane-2-carbonyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1-methyl-2-azepanyl)carbonyl]-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443731
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5299474
• LogD (pH = 7.4): 0.2619429
• Log P: 0.70370036
• 摩尔折射率: 126.3707 cm^3
• 极化性: 49.414234 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -0.56
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6