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

• ChemBase编号: 326689
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: N1(C(=O)C2OCCC2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)C1CCCO1
• InChI: InChI=1S/C24H29N3O5/c1-30-20-8-6-18(7-9-20)13-26-14-21(32-17-19-4-2-10-25-12-19)15-27(16-23(26)28)24(29)22-5-3-11-31-22/h2,4,6-10,12,21-22H,3,5,11,13-17H2,1H3
• InChIKey: KYNYKHJDEPYAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(tetrahydro-2-furanylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.26448
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8338105
• LogD (pH = 7.4): 0.8931326
• Log P: 0.893958
• 摩尔折射率: 117.9754 cm^3
• 极化性: 46.00489 Å^3
• 极化表面积: 81.2 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: 0
• Log P: 2.93
• LOG S: -0.88
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 6