4-cyclopentyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 535318
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C14H23N5OS/c1-11-16-17-13(21-11)15-14(20)19-8-4-7-18(9-10-19)12-5-2-3-6-12/h12H,2-10H2,1H3,(H,15,17,20)
• InChIKey: XDZYQININMOAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9496086
• LogD (pH = 7.4): -0.2932525
• Log P: 0.9749881
• 摩尔折射率: 85.965 cm^3
• 极化性: 31.720417 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: 1.51
• LOG S: -2.74
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2