({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine

• ChemBase编号: 631833
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(c(snn1)CNCc1c(OCCCCN2CCOCC2)cccc1)C(C)C
• Canonical SMILES: CC(c1nnsc1CNCc1ccccc1OCCCCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O2S/c1-17(2)21-20(28-24-23-21)16-22-15-18-7-3-4-8-19(18)27-12-6-5-9-25-10-13-26-14-11-25/h3-4,7-8,17,22H,5-6,9-16H2,1-2H3
• InChIKey: VQIQUKMVNGCXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine
• IUPAC传统名: [(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)amine
• 别名: 1-(4-isopropyl-1,2,3-thiadiazol-5-yl)-N-[2-(4-morpholin-4-ylbutoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15362997
• LogD (pH = 7.4): 2.978551
• Log P: 3.5719323
• 摩尔折射率: 114.8604 cm^3
• 极化性: 44.395912 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.0
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 11