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

• ChemBase编号: 316895
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: N1(C(=O)CN(C(=O)CCc2sccc2)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CCc1cccs1
• InChI: InChI=1S/C26H29N3O4S/c1-32-22-8-4-6-20(14-22)19-33-23-16-28(15-21-7-2-3-12-27-21)26(31)18-29(17-23)25(30)11-10-24-9-5-13-34-24/h2-9,12-14,23H,10-11,15-19H2,1H3
• InChIKey: RGZGBTYTVUOYFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.385515
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7059035
• LogD (pH = 7.4): 2.72336
• Log P: 2.7235875
• 摩尔折射率: 130.0803 cm^3
• 极化性: 50.590786 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.25
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8