{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 413837
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(nc2n(c1CNCCCN1CCOCC1)ccs2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCN1CCOCC1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C21H33N5O2S/c27-20(25-9-4-2-1-3-5-10-25)19-18(26-13-16-29-21(26)23-19)17-22-7-6-8-24-11-14-28-15-12-24/h13,16,22H,1-12,14-15,17H2
• InChIKey: XKHFNOCCJUCWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9981372
• LogD (pH = 7.4): 0.24620917
• Log P: 1.5550507
• 摩尔折射率: 128.4407 cm^3
• 极化性: 44.740356 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.16
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7