N-{[3-(cyclopentyloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 429220
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N([C@H]1CCCCNC1=O)Cc1cccc(c1)OC1CCCC1)OC
• InChI: InChI=1S/C27H34N2O5/c1-32-21-13-14-25(33-2)23(17-21)27(31)29(24-12-5-6-15-28-26(24)30)18-19-8-7-11-22(16-19)34-20-9-3-4-10-20/h7-8,11,13-14,16-17,20,24H,3-6,9-10,12,15,18H2,1-2H3,(H,28,30)/t24-/m0/s1
• InChIKey: FIAQXFUSVSAGFX-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-2,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-2,5-dimethoxy-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.654367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8344386
• LogD (pH = 7.4): 3.8344383
• Log P: 3.8344386
• 摩尔折射率: 130.036 cm^3
• 极化性: 50.321068 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 4.77
• LOG S: -4.81
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6