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

• ChemBase编号: 780416
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2cc(OC)ccc2)CC=C)C[C@H](N1)C
• Canonical SMILES: C=CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H25N3O2S/c1-4-8-21(12-14-6-5-7-16(10-14)23-3)17(22)11-15-9-13(2)19-18(24)20-15/h4-7,10,13,15H,1,8-9,11-12H2,2-3H3,(H2,19,20,24)/t13-,15+/m1/s1
• InChIKey: WDEUKPLRHFYDMM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9916219
• LogD (pH = 7.4): 1.991622
• Log P: 1.991622
• 摩尔折射率: 100.5504 cm^3
• 极化性: 39.047607 Å^3
• 极化表面积: 53.6 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: 2
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.82
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7