N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 858830
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCn1c(=O)[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-11(17-12(2)25-13(3)19-17)21(4)16(23)9-10-22-15-8-6-5-7-14(15)20-18(22)24/h5-8,11H,9-10H2,1-4H3,(H,20,24)
• InChIKey: YUXANPRSEIKQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3449569
• LogD (pH = 7.4): 2.3481991
• Log P: 2.3482418
• 摩尔折射率: 98.8 cm^3
• 极化性: 36.93697 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.24
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5