2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 865683
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1nc(C)c2c(n1)CCCC2)O
• InChI: InChI=1S/C16H25N3O2S/c1-11-12-5-3-4-6-13(12)19-15(18-11)7-9-17-16(21)14(20)8-10-22-2/h14,20H,3-10H2,1-2H3,(H,17,21)
• InChIKey: YVXWJLWDZZSIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.148159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5500575
• LogD (pH = 7.4): 1.5503949
• Log P: 1.5504
• 摩尔折射率: 89.7843 cm^3
• 极化性: 34.574432 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.23
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7