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

• ChemBase编号: 345970
• 分子式: C22H35N5O4
• 平均质量: 433.5444
• 单一同位素质量: 433.26890463
• SMILES: c1(nonc1C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1nonc1C)C
• InChI: InChI=1S/C22H35N5O4/c1-17-20(24-31-23-17)15-26(3)13-18-6-7-21(29-4)22(12-18)30-16-19(28)14-27-9-5-8-25(2)10-11-27/h6-7,12,19,28H,5,8-11,13-16H2,1-4H3
• InChIKey: VQVGTDCGDFPWMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.8184102
• LogD (pH = 7.4): -1.3219198
• Log P: 0.4208494
• 摩尔折射率: 121.4767 cm^3
• 极化性: 46.572704 Å^3
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.12
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 9