N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 837971
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: s1c(C(=O)NCc2cc3c(OCCC3)cc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H21NO3S/c21-19(18-8-7-17(24-18)16-4-2-10-23-16)20-12-13-5-6-15-14(11-13)3-1-9-22-15/h5-8,11,16H,1-4,9-10,12H2,(H,20,21)
• InChIKey: OEUKAXMJPYEGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.879678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4854832
• LogD (pH = 7.4): 3.4854832
• Log P: 3.4854832
• 摩尔折射率: 94.4718 cm^3
• 极化性: 35.99895 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.6
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4