1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 778938
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCC2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C20H31N3O3/c1-16-14-21-20(24)7-10-23(16)15-17-5-6-18(19(13-17)25-2)26-12-11-22-8-3-4-9-22/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: CELZLVPCMDVPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.118696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.898043
• LogD (pH = 7.4): -0.420763
• Log P: 1.4005216
• 摩尔折射率: 103.0399 cm^3
• 极化性: 40.263573 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: 0.77
• LOG S: -2.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7