N-{3-[(diethylamino)methyl]phenyl}-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 734024
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(CN(CC)CC)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)CN(CC)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-22(5-2)15-17-8-6-9-18(14-17)21-20(26)24-11-7-10-23(12-13-24)19(25)16-27-3/h6,8-9,14H,4-5,7,10-13,15-16H2,1-3H3,(H,21,26)
• InChIKey: JHSUESPVMGMCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(diethylamino)methyl]phenyl}-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{3-[(diethylamino)methyl]phenyl}-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-{3-[(diethylamino)methyl]phenyl}-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.331671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2630713
• LogD (pH = 7.4): -0.671322
• Log P: 0.9396276
• 摩尔折射率: 109.0711 cm^3
• 极化性: 41.14146 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7