methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 609372
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1nocc1)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN(C(c1ccon1)C)C)ccs2
• InChI: InChI=1S/C19H26N6O2S/c1-14(15-5-11-27-21-15)23(3)13-16-17(20-19-25(16)10-12-28-19)18(26)24-7-4-6-22(2)8-9-24/h5,10-12,14H,4,6-9,13H2,1-3H3
• InChIKey: FFMNVIYFPXMFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6082057
• LogD (pH = 7.4): 0.5213107
• Log P: 0.9848254
• 摩尔折射率: 121.3742 cm^3
• 极化性: 41.17557 Å^3
• 极化表面积: 70.12 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: 7
• 质子供体: 0
• Log P: 0.04
• LOG S: -0.39
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5