1-(diethylamino)-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 690727
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCOc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCOc1cccnc1)O)CC
• InChI: InChI=1S/C22H33N3O4/c1-4-25(5-2)16-19(26)17-29-21-9-8-18(13-22(21)27-3)14-24-11-12-28-20-7-6-10-23-15-20/h6-10,13,15,19,24,26H,4-5,11-12,14,16-17H2,1-3H3
• InChIKey: LWYUKFUTGZXHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-4-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079083
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.659606
• LogD (pH = 7.4): -1.6668954
• Log P: 1.7445548
• 摩尔折射率: 114.1065 cm^3
• 极化性: 44.980946 Å^3
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.47
• LOG S: -1.99
• 极化表面积: 76.08 Å^2
• 可自由旋转的化学键: 10