1-[(4-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 706374
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c12n(c(c(n1)C)CN1CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC)ccs2
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C26H29N5O3S/c1-19-24(31-11-12-35-26(31)28-19)16-29-14-23(34-18-21-7-9-27-10-8-21)15-30(25(32)17-29)13-20-3-5-22(33-2)6-4-20/h3-12,23H,13-18H2,1-2H3
• InChIKey: NGTNYPOZOZMBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0720284
• LogD (pH = 7.4): 1.7996643
• Log P: 1.8192807
• 摩尔折射率: 146.5005 cm^3
• 极化性: 51.976017 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -1.93
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 7