3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 432394
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: s1c(nnc1NC(=O)NCc1nc2c(s1)CCCC2)c1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccco1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H15N5O2S2/c21-14(16-8-12-17-9-4-1-2-6-11(9)23-12)18-15-20-19-13(24-15)10-5-3-7-22-10/h3,5,7H,1-2,4,6,8H2,(H2,16,18,20,21)
• InChIKey: VEGFMIGSAXXBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• IUPAC传统名: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• 别名: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-N'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.247471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.560024
• LogD (pH = 7.4): 2.5598507
• Log P: 2.5604417
• 摩尔折射率: 102.9359 cm^3
• 极化性: 34.409794 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.28
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4