methyl 3-methyl-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]amino}benzoate

• ChemBase编号: 611688
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-13-17(20(26)28-3)5-6-19(15)23-21(27)25-10-4-9-24(11-12-25)18-7-8-22-16(2)14-18/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,27)
• InChIKey: MHVRRPWCDSNEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-methyl-4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonylamino]benzoate
• 别名: methyl 3-methyl-4-({[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.751564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1056218
• LogD (pH = 7.4): 1.3005687
• Log P: 2.5535583
• 摩尔折射率: 110.3062 cm^3
• 极化性: 40.770992 Å^3
• 极化表面积: 74.77 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: 2.25
• LOG S: -3.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4