N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 531952
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: S1(=O)(=O)CC(N(C(=O)c2cc3c(cc2OC)CCC3)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cc2CCCc2cc1OC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23NO4S/c1-3-18(14-7-8-23(20,21)11-14)17(19)15-9-12-5-4-6-13(12)10-16(15)22-2/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: JGOJIIOUGFMICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-6-methoxy-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2581439
• LogD (pH = 7.4): 1.2581441
• Log P: 1.2581441
• 摩尔折射率: 89.5738 cm^3
• 极化性: 34.848663 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.73
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4