1-(2-ethoxypyridine-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 600634
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H24N4O2/c1-3-25-18-16(6-4-8-21-18)19(24)23-11-5-10-22(12-13-23)17-7-9-20-14-15(17)2/h4,6-9,14H,3,5,10-13H2,1-2H3
• InChIKey: LMUQCFNMGPQGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxypyridine-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-ethoxypyridine-3-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-ethoxy-3-pyridinyl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9565836
• LogD (pH = 7.4): 1.0168406
• Log P: 1.9411085
• 摩尔折射率: 98.5965 cm^3
• 极化性: 36.70806 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4