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

• ChemBase编号: 504880
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(CC(COc2c(ccc(c2)CNCCN2CCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCCN1CCCC1
• InChI: InChI=1S/C23H40N4O3/c1-25-9-5-12-27(15-14-25)18-21(28)19-30-23-16-20(6-7-22(23)29-2)17-24-8-13-26-10-3-4-11-26/h6-7,16,21,24,28H,3-5,8-15,17-19H2,1-2H3
• InChIKey: XTOXKZLLOZXAMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078864
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.7967505
• LogD (pH = 7.4): -2.753464
• Log P: 0.936083
• 摩尔折射率: 122.6896 cm^3
• 极化性: 48.255783 Å^3
• 极化表面积: 60.44 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: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: 0.02
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 10