N-[3-(1H-indol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 662870
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1C(=O)C(SCC1C(=O)NCCCn1ccc2c1cccc2)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-18(2)17(23)20-14(12-24-18)16(22)19-9-5-10-21-11-8-13-6-3-4-7-15(13)21/h3-4,6-8,11,14H,5,9-10,12H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: RKLWWIUGGIBJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[3-(indol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[3-(1H-indol-1-yl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.32181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6680733
• LogD (pH = 7.4): 1.6680278
• Log P: 1.6680739
• 摩尔折射率: 96.7706 cm^3
• 极化性: 38.700115 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.59
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5