N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 508326
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(c(nns1)C)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCN1CCCCO1
• InChI: InChI=1S/C12H20N4O2S/c1-10-11(19-14-13-10)9-15(2)12(17)5-7-16-6-3-4-8-18-16/h3-9H2,1-2H3
• InChIKey: FYMFCBCPFFBRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14087543
• LogD (pH = 7.4): 0.14145051
• Log P: 0.14145786
• 摩尔折射率: 74.1671 cm^3
• 极化性: 28.36027 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.66
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5