7-methoxy-N-methyl-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 662663
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N(C1CCSCC1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C17H23NO3S/c1-18(14-5-7-22-8-6-14)17(19)13-9-12-3-4-15(20-2)10-16(12)21-11-13/h3-4,10,13-14H,5-9,11H2,1-2H3
• InChIKey: BHXIWOLCBFWOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-methyl-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-methyl-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.014082
• LogD (pH = 7.4): 2.0140822
• Log P: 2.0140822
• 摩尔折射率: 89.0496 cm^3
• 极化性: 34.750862 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.35
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3