1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 619165
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)CCC(=O)NCC1C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H29N3O3/c1-14-12-19-17(22)8-9-21(14)13-15-6-5-7-16(23-4)18(15)24-11-10-20(2)3/h5-7,14H,8-13H2,1-4H3,(H,19,22)
• InChIKey: YZFXFZMMMOTDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.259564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1237135
• LogD (pH = 7.4): -0.7386078
• Log P: 0.99472415
• 摩尔折射率: 95.4989 cm^3
• 极化性: 37.309345 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.6
• LOG S: -3.01
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7