1-{5-[(4-ethyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 462974
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CCN(CCC1)CC
• Canonical SMILES: CCN1CCCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C22H39N3O3/c1-6-24-10-7-11-25(13-12-24)15-19-8-9-21(27-5)22(14-19)28-17-20(26)16-23(4)18(2)3/h8-9,14,18,20,26H,6-7,10-13,15-17H2,1-5H3
• InChIKey: VDTCESMVHFERCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-ethyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[(4-ethyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{5-[(4-ethyl-1,4-diazepan-1-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.718291
• LogD (pH = 7.4): -1.8349357
• Log P: 2.02488
• 摩尔折射率: 116.3402 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 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: 2.14
• LOG S: -2.89
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10