4-(cyclopropylmethyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 369247
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(CN(C(=O)Cc2nc3n(c2)ccs3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1cn2c(n1)scc2)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)16-12-21(6-5-17(24)23(16)10-14-3-4-14)18(25)9-15-11-22-7-8-26-19(22)20-15/h7-8,11,13-14,16H,3-6,9-10,12H2,1-2H3
• InChIKey: LGUUGUABVZCBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7122592
• LogD (pH = 7.4): 1.725614
• Log P: 1.725787
• 摩尔折射率: 111.8506 cm^3
• 极化性: 38.74848 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5