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

• ChemBase编号: 859653
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CN(CC(C1)OCc1cc(OC)ccc1)C1CCCC1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)C1CCCC1
• InChI: InChI=1S/C24H31N3O3/c1-29-22-11-6-7-19(13-22)18-30-23-15-26(21-9-2-3-10-21)17-24(28)27(16-23)14-20-8-4-5-12-25-20/h4-8,11-13,21,23H,2-3,9-10,14-18H2,1H3
• InChIKey: XCFFIEYRABJGSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48359126
• LogD (pH = 7.4): 2.1942506
• Log P: 2.6596053
• 摩尔折射率: 115.8555 cm^3
• 极化性: 45.602016 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.12
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6