1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 488793
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CCN1CCCC1)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CCN1CCCC1)C
• InChI: InChI=1S/C22H37N3O4/c1-23(10-11-24-8-3-4-9-24)16-19-6-5-7-21(27-2)22(19)29-18-20(26)17-25-12-14-28-15-13-25/h5-7,20,26H,3-4,8-18H2,1-2H3
• InChIKey: RJRGAQGCYJEOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({methyl[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2579093
• LogD (pH = 7.4): -0.8750283
• Log P: 1.1935512
• 摩尔折射率: 116.1433 cm^3
• 极化性: 45.577435 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: 0.91
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10