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

• ChemBase编号: 587633
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n1c(NC(=O)N2CCN(Cc3sccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C14H19N5OS2/c1-11-15-13(22-17-11)16-14(20)19-6-3-5-18(7-8-19)10-12-4-2-9-21-12/h2,4,9H,3,5-8,10H2,1H3,(H,15,16,17,20)
• InChIKey: RNMKIGOVJSAXOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17836627
• LogD (pH = 7.4): 1.9120712
• Log P: 2.448455
• 摩尔折射率: 90.9285 cm^3
• 极化性: 33.361965 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3