3-(azocan-1-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)propanamide

• ChemBase编号: 840135
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(c(nc[nH]1)C)CSCCNC(=O)CCN1CCCCCCC1
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H30N4OS/c1-15-16(20-14-19-15)13-23-12-8-18-17(22)7-11-21-9-5-3-2-4-6-10-21/h14H,2-13H2,1H3,(H,18,22)(H,19,20)
• InChIKey: DOLJGUBPMRLJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)propanamide
• 别名: 3-azocan-1-yl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.148675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9968143
• LogD (pH = 7.4): -1.4516528
• Log P: 1.2514606
• 摩尔折射率: 98.2005 cm^3
• 极化性: 37.91523 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8