4-(2,3-dihydro-1H-inden-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 449102
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(NC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)snc1C
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)Nc1snc(n1)C
• InChI: InChI=1S/C18H23N5OS/c1-13-19-17(25-21-13)20-18(24)23-8-4-7-22(9-10-23)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16H,4,7-12H2,1H3,(H,19,20,21,24)
• InChIKey: MOZOEPOJGZCKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.240603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021978216
• LogD (pH = 7.4): 1.804128
• Log P: 2.7692993
• 摩尔折射率: 101.7734 cm^3
• 极化性: 37.449463 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2