N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 613271
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: s1c(C(=O)NCc2cc3c(OCCCO3)cc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H21NO4S/c21-19(18-7-6-17(25-18)15-3-1-8-23-15)20-12-13-4-5-14-16(11-13)24-10-2-9-22-14/h4-7,11,15H,1-3,8-10,12H2,(H,20,21)
• InChIKey: YMRGNALFBQVMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 摩尔折射率: 95.9208 cm^3
• 极化性: 36.77665 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.860809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7317896
• LogD (pH = 7.4): 2.7317896
• Log P: 2.7317896

Provided by Chembridge

• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.22