4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide

• ChemBase编号: 766203
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(nns2)C(C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-10(2)15-14(25-21-20-15)9-19-16(23)12-5-4-11(3)13(8-12)22-7-6-18-17(22)24/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,24)(H,19,23)
• InChIKey: VROGXOWQFHTJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.546345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2019072
• LogD (pH = 7.4): 2.201908
• Log P: 2.201908
• 摩尔折射率: 97.1452 cm^3
• 极化性: 35.925648 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5