4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 315345
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C27H27N5O4/c1-35-22-7-4-19(5-8-22)13-31-14-23(36-17-20-3-2-10-28-12-20)15-32(16-26(31)33)27(34)21-6-9-24-25(11-21)30-18-29-24/h2-12,18,23H,13-17H2,1H3,(H,29,30)
• InChIKey: SDAOOXZNAIVROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-benzimidazol-5-ylcarbonyl)-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.743257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4371374
• LogD (pH = 7.4): 1.5885636
• Log P: 1.5907584
• 摩尔折射率: 133.8167 cm^3
• 极化性: 52.341587 Å^3
• 极化表面积: 100.65 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.82
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 6