(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 524286
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C1(=S)N[C@H](C(=O)N(CCCOc2c(CC)cccc2)C)C[C@H](N1)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C18H27N3O2S/c1-4-14-8-5-6-9-16(14)23-11-7-10-21(3)17(22)15-12-13(2)19-18(24)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H2,19,20,24)/t13-,15+/m1/s1
• InChIKey: QMSNXBYWIYAQLN-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023104
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2707462
• LogD (pH = 7.4): 2.270746
• Log P: 2.2707462
• 摩尔折射率: 100.7474 cm^3
• 极化性: 39.215153 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: 3.54
• LOG S: -4.77
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7