1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase编号: 345003
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C1(CC1)NCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC1CC1)O)CC
• InChI: InChI=1S/C18H30N2O3/c1-4-20(5-2)12-16(21)13-23-17-9-6-14(10-18(17)22-3)11-19-15-7-8-15/h6,9-10,15-16,19,21H,4-5,7-8,11-13H2,1-3H3
• InChIKey: DHBWZYVBUUWDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• 别名: 1-{4-[(cyclopropylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.63717
• LogD (pH = 7.4): -1.8573297
• Log P: 1.7837422
• 摩尔折射率: 92.9224 cm^3
• 极化性: 36.719948 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -1.32
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7