N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide

• ChemBase编号: 724588
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C1(=S)N[C@H](CC(=O)N(CCOc2c(CC=C)cccc2)C)C[C@H](N1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C19H27N3O2S/c1-4-7-15-8-5-6-9-17(15)24-11-10-22(3)18(23)13-16-12-14(2)20-19(25)21-16/h4-6,8-9,14,16H,1,7,10-13H2,2-3H3,(H2,20,21,25)/t14-,16+/m1/s1
• InChIKey: CPQANENHIGPOMF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• IUPAC传统名: N-methyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}acetamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N-methyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• 极化性: 40.89242 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4361906
• LogD (pH = 7.4): 2.4361906
• Log P: 2.4361906
• 摩尔折射率: 105.1514 cm^3

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.79