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

• ChemBase编号: 345712
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2nc3c(s2)CCCC3)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H21N5O2S/c1-11-7-8-13(18-24-23-12(2)26-18)9-15(11)22-19(25)20-10-17-21-14-5-3-4-6-16(14)27-17/h7-9H,3-6,10H2,1-2H3,(H2,20,22,25)
• InChIKey: HBOXKNMSXHQHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6584144
• LogD (pH = 7.4): 2.6588192
• Log P: 2.6588247
• 摩尔折射率: 116.148 cm^3
• 极化性: 39.138096 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: 2.98
• LOG S: -4.54
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4