1,1-dioxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 331224
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)NC(C(=O)NCCCn2c(=O)cccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCCCn1ccccc1=O
• InChI: InChI=1S/C17H19N3O4S/c21-16-8-3-4-10-20(16)11-5-9-18-17(22)14-12-13-6-1-2-7-15(13)25(23,24)19-14/h1-4,6-8,10,14,19H,5,9,11-12H2,(H,18,22)
• InChIKey: KFCQDPZKEXBRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-[3-(2-oxopyridin-1-yl)propyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07847563
• LogD (pH = 7.4): 0.077587865
• Log P: 0.07848697
• 摩尔折射率: 94.8094 cm^3
• 极化性: 36.38406 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.93
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5