1-[4-(2-methoxypyridine-3-carbonyl)morpholine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 361919
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CC(C(=O)N2CCN(CCC2)C)OCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCOC(C1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C18H26N4O4/c1-20-7-4-8-21(10-9-20)18(24)15-13-22(11-12-26-15)17(23)14-5-3-6-19-16(14)25-2/h3,5-6,15H,4,7-13H2,1-2H3
• InChIKey: AXERWMDGYLROGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxypyridine-3-carbonyl)morpholine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[4-(2-methoxypyridine-3-carbonyl)morpholine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-({4-[(2-methoxy-3-pyridinyl)carbonyl]-2-morpholinyl}carbonyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 17.61696
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.774017
• LogD (pH = 7.4): -1.0417013
• Log P: -0.49071994
• 摩尔折射率: 96.9851 cm^3
• 极化性: 37.072594 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.88
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 3