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

• ChemBase编号: 339303
• 分子式: C21H31N5O4S
• 平均质量: 449.56694
• 单一同位素质量: 449.2096755
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC(=O)OCC)COCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H31N5O4S/c1-3-30-18(27)13-16-15-29-11-9-25(16)14-17-19(22-21-26(17)10-12-31-21)20(28)24-6-4-5-23(2)7-8-24/h10,12,16H,3-9,11,13-15H2,1-2H3
• InChIKey: VOGLVQBYCUJUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl [4-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-morpholinyl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9769034
• LogD (pH = 7.4): -0.15106966
• Log P: 0.3045354
• 摩尔折射率: 130.3943 cm^3
• 极化性: 45.56989 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.01
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5