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

• ChemBase编号: 718520
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O3/c1-27-14-15-28-20-5-2-4-19(16-20)23-21(26)25-11-3-10-24(12-13-25)17-18-6-8-22-9-7-18/h2,4-9,16H,3,10-15,17H2,1H3,(H,23,26)
• InChIKey: RHIQWDKQZMXPOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45760104
• LogD (pH = 7.4): 1.1806079
• Log P: 1.533996
• 摩尔折射率: 110.269 cm^3
• 极化性: 41.935196 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.78
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7