methyl 4-{[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino}benzoate

• ChemBase编号: 484053
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-19(25)17-5-7-18(8-6-17)22-20(26)24-11-3-10-23(12-13-24)15-16-4-2-9-21-14-16/h2,4-9,14H,3,10-13,15H2,1H3,(H,22,26)
• InChIKey: TVRQLNFBYKLSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonylamino]benzoate
• 别名: methyl 4-({[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.642496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14070597
• LogD (pH = 7.4): 1.4473876
• Log P: 1.7421198
• 摩尔折射率: 104.7876 cm^3
• 极化性: 39.465305 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5