N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 729442
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C22H25N5OS/c1-17-8-5-6-9-18(17)16-20-24-25-21(29-20)23-22(28)27-13-7-12-26(14-15-27)19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3,(H,23,25,28)
• InChIKey: BAGAEHHBVOCIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenyl-1,4-diazepane-1-carboxamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-4-phenyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.282527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.970178
• LogD (pH = 7.4): 4.0513954
• Log P: 4.0530844
• 摩尔折射率: 119.8134 cm^3
• 极化性: 43.761948 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4