1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 404506
• 分子式: C18H19N5OS2
• 平均质量: 385.50636
• 单一同位素质量: 385.10310225
• SMILES: n1c(NC(=O)N(Cc2nc3c(s2)CCCC3)C)snc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS2/c1-23(11-15-19-13-9-5-6-10-14(13)25-15)18(24)21-17-20-16(22-26-17)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,20,21,22,24)
• InChIKey: DQHKQHZPUPZPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.213571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7033496
• LogD (pH = 7.4): 4.7031193
• Log P: 4.703768
• 摩尔折射率: 115.4417 cm^3
• 极化性: 39.264957 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.92
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4