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

• ChemBase编号: 535676
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: N1(CC(COc2c(cc(CN(CCN3CCCC3)C)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCOCC1)O)CN(CCN1CCCC1)C
• InChI: InChI=1S/C22H37N3O4/c1-23(9-10-24-7-3-4-8-24)16-19-5-6-21(22(15-19)27-2)29-18-20(26)17-25-11-13-28-14-12-25/h5-6,15,20,26H,3-4,7-14,16-18H2,1-2H3
• InChIKey: CTZWAIZQZJRJPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4130805
• LogD (pH = 7.4): -1.0125138
• Log P: 1.1935512
• 摩尔折射率: 116.1433 cm^3
• 极化性: 45.577198 Å^3
• 极化表面积: 57.64 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: 1
• Log P: 1.99
• LOG S: 0.18
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10