N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 826958
• 分子式: C29H36N2O6
• 平均质量: 508.60594
• 单一同位素质量: 508.25733688
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(OCC3(COC3)C)c(cc2)OC)CC2OCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cccc(c1)N1CCCC1=O)CC1CCCO1
• InChI: InChI=1S/C29H36N2O6/c1-29(18-35-19-29)20-37-26-14-21(10-11-25(26)34-2)16-30(17-24-8-5-13-36-24)28(33)22-6-3-7-23(15-22)31-12-4-9-27(31)32/h3,6-7,10-11,14-15,24H,4-5,8-9,12-13,16-20H2,1-2H3
• InChIKey: FGDAWTPDOIBJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-3-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6502025
• LogD (pH = 7.4): 2.6502025
• Log P: 2.6502025
• 摩尔折射率: 139.7793 cm^3
• 极化性: 53.984333 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9