N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 613289
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1nc2c(n1CCCNC(=O)C1NC(=O)C(SC1)(C)C)cccc2
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H21N5O2S/c1-16(2)15(23)18-12(10-24-16)14(22)17-8-5-9-21-13-7-4-3-6-11(13)19-20-21/h3-4,6-7,12H,5,8-10H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: DMVRDSLPJRTDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.993289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79734284
• LogD (pH = 7.4): 0.79725003
• Log P: 0.7973482
• 摩尔折射率: 104.0035 cm^3
• 极化性: 36.945923 Å^3
• 极化表面积: 88.91 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: 0.92
• LOG S: -2.52
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5