2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 440805
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)CN1CC(CC1)N(C)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1cccc(c1)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-14-5-4-6-16(11-14)26-10-8-18-21-22-19(27-18)20-17(25)13-24-9-7-15(12-24)23(2)3/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,20,22,25)
• InChIKey: SIOXDONDXMMMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3541737
• LogD (pH = 7.4): 0.15881114
• Log P: 1.6913867
• 摩尔折射率: 109.8836 cm^3
• 极化性: 41.16339 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.17
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8