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

• ChemBase编号: 571799
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: n1c(scc1C)CNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2scc(n2)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H35N3O3S/c1-17-16-30-23(25-17)13-24-12-18-9-10-21(22(11-18)28-3)29-15-20(27)14-26(2)19-7-5-4-6-8-19/h9-11,16,19-20,24,27H,4-8,12-15H2,1-3H3
• InChIKey: LMDGHDGGXNPHOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2127678
• LogD (pH = 7.4): 0.41211656
• Log P: 2.9916348
• 摩尔折射率: 120.9677 cm^3
• 极化性: 47.689083 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.62
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10