1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 678459
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(=O)N(CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CCOc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-18-19(2)22(27-3)10-9-20(18)17-24-12-11-23(26)25(14-13-24)15-16-28-21-7-5-4-6-8-21/h4-10H,11-17H2,1-3H3
• InChIKey: BDYUHXCMADXWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-(4-methoxy-2,3-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): 0.8070302
• LogD (pH = 7.4): 2.5703437
• Log P: 3.6117444
• 摩尔折射率: 112.1291 cm^3
• 极化性: 43.385727 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: 4.81
• LOG S: -2.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6