4-methyl-N-[2-(pyridin-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 451254
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-22-11-6-12-23(14-13-22)19(24)21-17-8-2-3-9-18(17)25-15-16-7-4-5-10-20-16/h2-5,7-10H,6,11-15H2,1H3,(H,21,24)
• InChIKey: MVPXLCMNSXAGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(pyridin-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(pyridin-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-methyl-N-[2-(pyridin-2-ylmethoxy)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.861562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79781884
• LogD (pH = 7.4): 0.97231984
• Log P: 1.6624434
• 摩尔折射率: 98.7033 cm^3
• 极化性: 37.557846 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 1.25
• LOG S: -1.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4