1-(azepan-1-yl)-3-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 476129
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(CC(COc2c(cc(CN(CC3CC3)C)cc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(CC1CC1)C
• InChI: InChI=1S/C22H36N2O3/c1-23(14-18-7-8-18)15-19-9-10-21(22(13-19)26-2)27-17-20(25)16-24-11-5-3-4-6-12-24/h9-10,13,18,20,25H,3-8,11-12,14-17H2,1-2H3
• InChIKey: KOTIPGXHTJFXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-azepan-1-yl-3-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5229788
• LogD (pH = 7.4): -0.5575151
• Log P: 3.0631218
• 摩尔折射率: 110.1937 cm^3
• 极化性: 43.36078 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: 4.13
• LOG S: -4.46
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10