2-[methyl(2-phenylethyl)amino]-N-(thiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 353751
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: C1(C(=O)NC2CCSC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC1CCSC1)CCc1ccccc1
• InChI: InChI=1S/C23H28N2OS/c1-25(13-11-18-7-3-2-4-8-18)23(22(26)24-21-12-14-27-17-21)15-19-9-5-6-10-20(19)16-23/h2-10,21H,11-17H2,1H3,(H,24,26)
• InChIKey: NCXJUGKQQIELKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-(thiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-(thiolan-3-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-(tetrahydro-3-thienyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.514757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2804615
• LogD (pH = 7.4): 3.045012
• Log P: 4.075751
• 摩尔折射率: 114.2881 cm^3
• 极化性: 44.468506 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6