N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 783518
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C16H18N4O3S/c1-11-14(24-18-17-11)9-19(2)15(21)7-8-20-12-5-3-4-6-13(12)23-10-16(20)22/h3-6H,7-10H2,1-2H3
• InChIKey: ZCTKYCPOKLUDQH-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-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55110496
• LogD (pH = 7.4): 0.5511059
• Log P: 0.5511059
• 摩尔折射率: 89.6268 cm^3
• 极化性: 33.941845 Å^3
• 极化表面积: 75.63 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: 1.41
• LOG S: -2.93
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5