N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 353338
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: s1c(nnc1CCNC(=O)C(Nc1cc(OC)ccc1)CC)N
• Canonical SMILES: CCC(C(=O)NCCc1nnc(s1)N)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H21N5O2S/c1-3-12(18-10-5-4-6-11(9-10)22-2)14(21)17-8-7-13-19-20-15(16)23-13/h4-6,9,12,18H,3,7-8H2,1-2H3,(H2,16,20)(H,17,21)
• InChIKey: YQOLBZNAVCADFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 14.090103
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9392197
• LogD (pH = 7.4): 0.9393764
• Log P: 0.9393785
• 摩尔折射率: 92.6803 cm^3
• 极化性: 33.938282 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.35
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 8