1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 338622
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(CN2CCN(Cc3cnccc3)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O/c1-17-18(2)21(25-3)8-7-20(17)16-24-11-5-10-23(12-13-24)15-19-6-4-9-22-14-19/h4,6-9,14H,5,10-13,15-16H2,1-3H3
• InChIKey: KPSXFKLBVOHPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13659473
• LogD (pH = 7.4): 1.5142719
• Log P: 3.197694
• 摩尔折射率: 104.5175 cm^3
• 极化性: 40.312042 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.49
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5