N-(1,1-dioxo-1λ6-thian-4-yl)-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 382516
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: S1(=O)(=O)CCC(N(C(=O)C2Cc3c(OC2)cccc3)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)CC1)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H21NO4S/c1-17(14-6-8-22(19,20)9-7-14)16(18)13-10-12-4-2-3-5-15(12)21-11-13/h2-5,13-14H,6-11H2,1H3
• InChIKey: PJRWLBOFKLGWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15913637
• LogD (pH = 7.4): 0.15913656
• Log P: 0.15913656
• 摩尔折射率: 83.9633 cm^3
• 极化性: 33.374954 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.95
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 2