N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 529545
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c1(sc(cc1)COC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCc1ccc(s1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21NO4S/c1-21-11-14-6-7-16(24-14)18(20)19-9-12-8-13-4-3-5-15(22-2)17(13)23-10-12/h3-7,12H,8-11H2,1-2H3,(H,19,20)
• InChIKey: PSVUHVVGEZRQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5994482
• LogD (pH = 7.4): 2.599448
• Log P: 2.5994482
• 摩尔折射率: 93.2094 cm^3
• 极化性: 35.66327 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.96
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6