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

• ChemBase编号: 328752
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: s1c(NC(=O)c2cc(CN(C(C)C)CCO)ccc2)nnc1C1CC1
• Canonical SMILES: OCCN(C(C)C)Cc1cccc(c1)C(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)22(8-9-23)11-13-4-3-5-15(10-13)16(24)19-18-21-20-17(25-18)14-6-7-14/h3-5,10,12,14,23H,6-9,11H2,1-2H3,(H,19,21,24)
• InChIKey: LZKRDFRTCDWUNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.648839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47555533
• LogD (pH = 7.4): 1.2628525
• Log P: 2.4519653
• 摩尔折射率: 102.2383 cm^3
• 极化性: 37.78746 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8