1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 347170
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccccc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H32N2O5/c1-33-23-9-5-6-21(14-23)15-28-16-24(34-19-20-10-11-20)17-29(18-27(28)32)26(31)13-12-25(30)22-7-3-2-4-8-22/h2-9,14,20,24H,10-13,15-19H2,1H3
• InChIKey: LYIHXYAPBOVEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[6-(cyclopropylmethoxy)-4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-diazepan-1-yl]-4-phenylbutane-1,4-dione
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(4-oxo-4-phenylbutanoyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.928211
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.303204
• LogD (pH = 7.4): 2.303204
• Log P: 2.303204
• 摩尔折射率: 128.4324 cm^3
• 极化性: 49.931263 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -2.47
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9