N-[3-(1,3-oxazol-5-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 705995
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C20H26N4O3/c25-20(22-17-6-3-5-16(11-17)19-12-21-15-27-19)24-9-4-10-26-18(14-24)13-23-7-1-2-8-23/h3,5-6,11-12,15,18H,1-2,4,7-10,13-14H2,(H,22,25)
• InChIKey: ALSQMLYOMGSRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-oxazol-5-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-(1,3-oxazol-5-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(1,3-oxazol-5-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.150889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8222574
• LogD (pH = 7.4): -0.100183055
• Log P: 1.159549
• 摩尔折射率: 104.2844 cm^3
• 极化性: 40.61062 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4