4-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}-1λ4-thian-1-one

• ChemBase编号: 526661
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: S1(=O)CCC(CC1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=S1CCC(CC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C15H22N2OS/c18-19-11-6-14(7-12-19)16-8-10-17-9-5-13-3-1-2-4-15(13)17/h1-4,14,16H,5-12H2
• InChIKey: FATMDEGMHUHHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}-1λ^4-thian-1-one
• IUPAC传统名: 4-{[2-(2,3-dihydroindol-1-yl)ethyl]amino}-1λ^4-thian-1-one
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]tetrahydro-2H-thiopyran-4-amine 1-oxide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.61
• 极化表面积: 32.34 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6433012
• LogD (pH = 7.4): -1.3839823
• Log P: 0.48992422
• 摩尔折射率: 82.6534 cm^3
• 极化性: 31.649727 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4