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

• ChemBase编号: 542118
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCCCN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCCCN1CCOCC1
• InChI: InChI=1S/C22H37N3O4/c1-27-21-6-5-19(16-23-7-4-10-24-11-13-28-14-12-24)15-22(21)29-18-20(26)17-25-8-2-3-9-25/h5-6,15,20,23,26H,2-4,7-14,16-18H2,1H3
• InChIKey: CQHSVXJXWIMGCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078964
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.130683
• LogD (pH = 7.4): -2.7929397
• Log P: 0.87046295
• 摩尔折射率: 115.714 cm^3
• 极化性: 45.57723 Å^3
• 极化表面积: 66.43 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: 7
• 质子供体: 2
• Log P: 1.67
• LOG S: -0.6
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 11