1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 680195
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN1CCCOCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCOCCC1)O)CC
• InChI: InChI=1S/C20H34N2O4/c1-4-21(5-2)15-18(23)16-26-20-13-17(7-8-19(20)24-3)14-22-9-6-11-25-12-10-22/h7-8,13,18,23H,4-6,9-12,14-16H2,1-3H3
• InChIKey: JPQVFSNDKRMQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9100208
• LogD (pH = 7.4): -0.75945526
• Log P: 1.5426848
• 摩尔折射率: 104.9458 cm^3
• 极化性: 41.095226 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10