1-[5-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

• ChemBase编号: 419478
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN1CCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC1)O)CC
• InChI: InChI=1S/C18H30N2O3/c1-4-19(5-2)13-16(21)14-23-18-11-15(7-8-17(18)22-3)12-20-9-6-10-20/h7-8,11,16,21H,4-6,9-10,12-14H2,1-3H3
• InChIKey: MYGNSRPDMHIREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-[5-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
• 别名: 1-[5-(azetidin-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.831554
• LogD (pH = 7.4): -0.6914221
• Log P: 1.5896603
• 摩尔折射率: 93.9023 cm^3
• 极化性: 36.719917 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10