N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase编号: 347718
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CCc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-24(13-18-21-15-9-5-6-10-16(15)27-18)19(25)12-11-17-22-23-20(26-17)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
• InChIKey: SOBKSGZBXDENQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4824283
• LogD (pH = 7.4): 2.4828296
• Log P: 2.4828348
• 摩尔折射率: 115.1793 cm^3
• 极化性: 39.98982 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.93
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6