4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 619785
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(NC(=O)c2ccc(CN3CCN(C(=O)C4CC4)CCC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCN(CC1)C(=O)C1CC1)Nc1cnns1
• InChI: InChI=1S/C19H23N5O2S/c25-18(21-17-12-20-22-27-17)15-4-2-14(3-5-15)13-23-8-1-9-24(11-10-23)19(26)16-6-7-16/h2-5,12,16H,1,6-11,13H2,(H,21,25)
• InChIKey: JADTUGROMNWPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-{[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40268216
• LogD (pH = 7.4): 1.2684321
• Log P: 1.6750308
• 摩尔折射率: 106.178 cm^3
• 极化性: 39.601166 Å^3
• 极化表面积: 78.43 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: 0.66
• LOG S: -2.57
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5