1-[(4-methoxyphenyl)methyl]-4-methyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 537515
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-22-12-19(26-15-17-7-9-21-10-8-17)13-23(20(24)14-22)11-16-3-5-18(25-2)6-4-16/h3-10,19H,11-15H2,1-2H3
• InChIKey: BIYSLZFUDNGCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-methyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-methyl-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-methyl-6-(4-pyridinylmethoxy)-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): -0.22317693
• LogD (pH = 7.4): 1.1136737
• Log P: 1.2234315
• 摩尔折射率: 99.9645 cm^3
• 极化性: 38.963303 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -0.03
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5