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

• ChemBase编号: 492330
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)CC2CCCC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H33N3O4/c1-32-23-11-6-9-21(13-23)19-33-24-16-28(15-22-10-4-5-12-27-22)26(31)18-29(17-24)25(30)14-20-7-2-3-8-20/h4-6,9-13,20,24H,2-3,7-8,14-19H2,1H3
• InChIKey: BUMGXJMTILJQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.385517
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3716486
• LogD (pH = 7.4): 2.3891053
• Log P: 2.3893328
• 摩尔折射率: 124.8898 cm^3
• 极化性: 48.972683 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.5
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7