1-(azepan-1-yl)-3-[2-methoxy-4-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 846373
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: n1c(csc1C)CNCc1cc(c(OCC(CN2CCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2csc(n2)C)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H33N3O3S/c1-17-24-19(16-29-17)13-23-12-18-7-8-21(22(11-18)27-2)28-15-20(26)14-25-9-5-3-4-6-10-25/h7-8,11,16,20,23,26H,3-6,9-10,12-15H2,1-2H3
• InChIKey: VIQQIXPQBHIMCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079024
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6722534
• LogD (pH = 7.4): 0.40805247
• Log P: 2.487299
• 摩尔折射率: 116.6965 cm^3
• 极化性: 45.848843 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.32
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9