N-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylazepane-1-carboxamide

• ChemBase编号: 554978
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(sc(nn1)CCN(C)C)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CN(CCc1nnc(s1)NC(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C19H27N5OS/c1-23(2)13-11-17-21-22-18(26-17)20-19(25)24-12-6-9-16(10-14-24)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,22,25)
• InChIKey: MJQDCTCKTPFDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylazepane-1-carboxamide
• 别名: N-{5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.294887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46681356
• LogD (pH = 7.4): 2.1988454
• Log P: 2.7513926
• 摩尔折射率: 108.1513 cm^3
• 极化性: 40.159878 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5