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

• ChemBase编号: 416107
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(C(=O)NC)ccc1OC)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCc1nnc(s1)C)OC
• InChI: InChI=1S/C15H19N5O3S/c1-9-19-20-13(24-9)6-7-17-15(22)18-11-8-10(14(21)16-2)4-5-12(11)23-3/h4-5,8H,6-7H2,1-3H3,(H,16,21)(H2,17,18,22)
• InChIKey: XHTUHSBJVZKUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.049508516
• LogD (pH = 7.4): -0.049520925
• Log P: -0.04950507
• 摩尔折射率: 93.3436 cm^3
• 极化性: 33.766277 Å^3
• 极化表面积: 105.24 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: 3
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6