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

• ChemBase编号: 674245
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C22H29N3O3/c1-17-9-10-21(28-17)19-7-2-3-8-20(19)23-22(26)25-13-6-14-27-18(16-25)15-24-11-4-5-12-24/h2-3,7-10,18H,4-6,11-16H2,1H3,(H,23,26)
• InChIKey: PIVKWLRUZPGFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4243351
• LogD (pH = 7.4): 1.2977298
• Log P: 2.5574644
• 摩尔折射率: 111.2381 cm^3
• 极化性: 43.260994 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4