N-[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 824633
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1c(OC(CN2CCCOCC2)CCC=C)ccc(c1)CNC(=O)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CNC(=O)C)CN1CCOCCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-4-6-18(15-22-9-5-11-24-12-10-22)25-19-8-7-17(14-21-19)13-20-16(2)23/h3,7-8,14,18H,1,4-6,9-13,15H2,2H3,(H,20,23)
• InChIKey: VMFFJIQNIRAIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(6-{[1-(1,4-oxazepan-4-yl)hex-5-en-2-yl]oxy}pyridin-3-yl)methyl]acetamide
• 别名: N-[(6-{[1-(1,4-oxazepan-4-ylmethyl)pent-4-en-1-yl]oxy}pyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.067803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2048026
• LogD (pH = 7.4): 0.56644815
• Log P: 1.5213252
• 摩尔折射率: 98.7429 cm^3
• 极化性: 38.345493 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9