N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase编号: 365915
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1nc(sc1CNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC)CC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C16H21N5O3S/c1-4-13(22)19-11-8-10(6-7-12(11)24-3)18-16(23)17-9-15-21-20-14(5-2)25-15/h6-8H,4-5,9H2,1-3H3,(H,19,22)(H2,17,18,23)
• InChIKey: IWBZNUMSHHRRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• IUPAC传统名: N-[5-({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• 别名: N-{5-[({[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.317276
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.277946
• LogD (pH = 7.4): 1.2779429
• Log P: 1.2779479
• 摩尔折射率: 98.7859 cm^3
• 极化性: 35.78864 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.84
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7