6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 617987
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)CN(Cc2c3c(c(cc2)OC)cccc3)CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C25H33N3O4/c1-31-20-16-26(15-19-10-11-23(32-2)22-8-4-3-7-21(19)22)18-25(30)28(17-20)14-6-13-27-12-5-9-24(27)29/h3-4,7-8,10-11,20H,5-6,9,12-18H2,1-2H3
• InChIKey: GHFWHBNFJOMARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-methoxy-4-[(4-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-methoxy-4-[(4-methoxy-1-naphthyl)methyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6151745
• LogD (pH = 7.4): 0.9584111
• Log P: 1.2386091
• 摩尔折射率: 124.01 cm^3
• 极化性: 49.306454 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -0.33
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6