3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea

• ChemBase编号: 846041
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O2S/c25-19(21-13-17-16-9-5-4-8-15(16)10-11-26-17)22-20-24-23-18(27-20)12-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,21,22,24,25)
• InChIKey: AKTSWLOTWBXRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea
• IUPAC传统名: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea
• 别名: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.324991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2949338
• LogD (pH = 7.4): 3.2944503
• Log P: 3.2949405
• 摩尔折射率: 107.0974 cm^3
• 极化性: 39.636147 Å^3
• 极化表面积: 76.14 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: 3.43
• LOG S: -4.9
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5