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

• ChemBase编号: 494637
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: n1c(csc1C)CNCc1cc(OCC(CN2Cc3c(CC2)cccc3)O)ccc1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCc1csc(n1)C
• InChI: InChI=1S/C24H29N3O2S/c1-18-26-22(17-30-18)13-25-12-19-5-4-8-24(11-19)29-16-23(28)15-27-10-9-20-6-2-3-7-21(20)14-27/h2-8,11,17,23,25,28H,9-10,12-16H2,1H3
• InChIKey: MQEDLFRZECNGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4137207
• LogD (pH = 7.4): 1.9633645
• Log P: 3.114397
• 摩尔折射率: 121.4125 cm^3
• 极化性: 47.31636 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 9