6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 513690
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)CCc2ncccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C29H33N3O4/c1-35-26-12-7-10-24(18-26)22-36-27-19-31(17-15-23-8-3-2-4-9-23)29(34)21-32(20-27)28(33)14-13-25-11-5-6-16-30-25/h2-12,16,18,27H,13-15,17,19-22H2,1H3
• InChIKey: KYQRLFRUDVDKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-2-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-[3-(pyridin-2-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-[3-(2-pyridinyl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.845652
• LogD (pH = 7.4): 2.8911963
• Log P: 2.8918114
• 摩尔折射率: 137.8898 cm^3
• 极化性: 53.767086 Å^3
• 极化表面积: 71.97 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: 4.55
• LOG S: -4.4
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9