2-(2,2-diphenylethyl)-4-(1,2,3-thiadiazole-4-carbonyl)morpholine

• ChemBase编号: 505752
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)nnsc1
• Canonical SMILES: O=C(c1csnn1)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c25-21(20-15-27-23-22-20)24-11-12-26-18(14-24)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2
• InChIKey: SOSYJADSVVUPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-(1,2,3-thiadiazole-4-carbonyl)morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-(1,2,3-thiadiazole-4-carbonyl)morpholine
• 别名: 2-(2,2-diphenylethyl)-4-(1,2,3-thiadiazol-4-ylcarbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9656188
• LogD (pH = 7.4): 3.9656188
• Log P: 3.9656188
• 摩尔折射率: 106.2127 cm^3
• 极化性: 40.232006 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.63
• LOG S: -4.55
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5