N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanediamide

• ChemBase编号: 731435
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CCC(=O)Nc1scnn1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CCC(=O)Nc1scnn1
• InChI: InChI=1S/C18H21N5O2S/c1-10-6-13(17-14(7-10)11(2)12(3)21-17)8-19-15(24)4-5-16(25)22-18-23-20-9-26-18/h6-7,9,21H,4-5,8H2,1-3H3,(H,19,24)(H,22,23,25)
• InChIKey: POXQVMYUQPQIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]butanediamide
• IUPAC传统名: N'-(1,3,4-thiadiazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]succinamide
• 别名: N-1,3,4-thiadiazol-2-yl-N'-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]succinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.341379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9614815
• LogD (pH = 7.4): 1.9610157
• Log P: 1.9614877
• 摩尔折射率: 104.2689 cm^3
• 极化性: 38.959854 Å^3
• 极化表面积: 99.77 Å^2