N-[2-(butan-2-yloxy)phenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 724056
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)N1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18(2)28-21-10-5-4-9-20(21)24-22(27)26-13-7-12-25(14-15-26)17-19-8-6-11-23-16-19/h4-6,8-11,16,18H,3,7,12-15,17H2,1-2H3,(H,24,27)
• InChIKey: KYMHLOMEIPPBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(butan-2-yloxy)phenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(pyridin-3-ylmethyl)-N-[2-(sec-butoxy)phenyl]-1,4-diazepane-1-carboxamide
• 别名: N-(2-sec-butoxyphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.867034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9967289
• LogD (pH = 7.4): 2.5834997
• Log P: 2.8768768
• 摩尔折射率: 112.9169 cm^3
• 极化性: 43.085136 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6