3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea

• ChemBase编号: 674936
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NC1CCc2c1cccc2)CC
• InChI: InChI=1S/C18H25N5OS/c1-3-23(4-2)12-11-16-21-22-18(25-16)20-17(24)19-15-10-9-13-7-5-6-8-14(13)15/h5-8,15H,3-4,9-12H2,1-2H3,(H2,19,20,22,24)
• InChIKey: QWMFWMGGNDCJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea
• IUPAC传统名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-(2,3-dihydro-1H-inden-1-yl)urea
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(2,3-dihydro-1H-inden-1-yl)urea

理论计算性质

JChem

• Acid pKa: 10.327797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.035582516
• LogD (pH = 7.4): 1.8036785
• Log P: 2.6883223
• 摩尔折射率: 103.5586 cm^3
• 极化性: 38.31668 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7