1-(diethylamino)-3-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 742848
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC=C)OC
• Canonical SMILES: C=CCNCc1ccc(c(c1)OC)OCC(CN(CC)CC)O
• InChI: InChI=1S/C18H30N2O3/c1-5-10-19-12-15-8-9-17(18(11-15)22-4)23-14-16(21)13-20(6-2)7-3/h5,8-9,11,16,19,21H,1,6-7,10,12-14H2,2-4H3
• InChIKey: AMQGOYZBRLODEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-{2-methoxy-4-[(prop-2-en-1-ylamino)methyl]phenoxy}propan-2-ol
• 别名: 1-{4-[(allylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2481337
• LogD (pH = 7.4): -1.253281
• Log P: 2.0494275
• 摩尔折射率: 94.8739 cm^3
• 极化性: 37.211235 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -1.24
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8