N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 462435
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N(C(=O)c1cc2c(OCCO2)cc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO4S/c21-19(15-3-4-17-18(10-15)24-8-7-23-17)20(11-14-5-9-25-13-14)12-16-2-1-6-22-16/h3-5,9-10,13,16H,1-2,6-8,11-12H2
• InChIKey: FYIGAKRPHIKCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7078748
• LogD (pH = 7.4): 2.7078748
• Log P: 2.7078748
• 摩尔折射率: 95.8603 cm^3
• 极化性: 36.75952 Å^3
• 极化表面积: 48.0 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: 2.87
• LOG S: -4.27
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5