N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 863139
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: C(=O)(c1cnc(c2cscc2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccsc1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H18N2O3S/c1-22(11-16-12-24-18-4-2-3-5-19(18)25-16)20(23)14-6-7-17(21-10-14)15-8-9-26-13-15/h2-10,13,16H,11-12H2,1H3
• InChIKey: ZIDMOCSJWHGFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(3-thienyl)nicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 51.66 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2410083
• LogD (pH = 7.4): 3.2416952
• Log P: 3.241704
• 摩尔折射率: 99.3595 cm^3
• 极化性: 39.45482 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4