1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 795214
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=O)N(CCN(Cc2cc(c(cc2C)OC)C)CC1)CCOc1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-18-16-22(27-3)19(2)15-20(18)17-24-10-9-23(26)25(12-11-24)13-14-28-21-7-5-4-6-8-21/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: YRNVATNSKSMKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-(4-methoxy-2,5-dimethylbenzyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8099065
• LogD (pH = 7.4): 2.5736063
• Log P: 3.6117444
• 摩尔折射率: 112.1291 cm^3
• 极化性: 43.385487 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -2.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6