N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 833617
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C1(=S)N[C@H](CC(=O)N(CC(=O)c2ccc(cc2)O)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C16H21N3O3S/c1-10-7-12(18-16(23)17-10)8-15(22)19(2)9-14(21)11-3-5-13(20)6-4-11/h3-6,10,12,20H,7-9H2,1-2H3,(H2,17,18,23)/t10-,12+/m1/s1
• InChIKey: NFZORQPWJFTUDN-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.72925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6196902
• LogD (pH = 7.4): 0.4566966
• Log P: 0.6222274
• 摩尔折射率: 92.1945 cm^3
• 极化性: 35.59516 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.5
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5