N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 566956
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C16H21N3O3S/c1-11-9-12(2)19(17-11)6-4-5-18(3)16(20)15-14-13(10-23-15)21-7-8-22-14/h9-10H,4-8H2,1-3H3
• InChIKey: QCTBLVHROYKFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3146648
• LogD (pH = 7.4): 1.3176856
• Log P: 1.3177243
• 摩尔折射率: 100.3761 cm^3
• 极化性: 33.490128 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5