4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 771129
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(OCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOc3c(C1)cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C20H22N4O2S/c25-19(23-7-3-4-8-23)18-16(24-10-12-27-20(24)21-18)14-22-9-11-26-17-6-2-1-5-15(17)13-22/h1-2,5-6,10,12H,3-4,7-9,11,13-14H2
• InChIKey: VKWQNDBTCWQHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4389228
• LogD (pH = 7.4): 2.1181023
• Log P: 2.1395657
• 摩尔折射率: 117.0802 cm^3
• 极化性: 39.896885 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.0
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3