6-(benzyloxy)-4-(4-phenylbutanoyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 371646
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)CN(C(=O)CCCc2ccccc2)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C28H31N3O3/c32-27(15-7-13-23-9-3-1-4-10-23)31-20-26(34-22-24-11-5-2-6-12-24)19-30(28(33)21-31)18-25-14-8-16-29-17-25/h1-6,8-12,14,16-17,26H,7,13,15,18-22H2
• InChIKey: BRZLQLSRHLQKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(4-phenylbutanoyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(4-phenylbutanoyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(4-phenylbutanoyl)-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.4008
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2592018
• LogD (pH = 7.4): 3.3304646
• Log P: 3.3314743
• 摩尔折射率: 131.6964 cm^3
• 极化性: 51.250965 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9