1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 766780
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O3S/c1-28-24-14-19(15-26-9-8-20-4-2-3-5-21(20)16-26)6-7-23(24)29-18-22(27)17-25-10-12-30-13-11-25/h2-7,14,22,27H,8-13,15-18H2,1H3
• InChIKey: UGGJENCULARKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3922129
• LogD (pH = 7.4): 2.056238
• Log P: 3.11313
• 摩尔折射率: 124.791 cm^3
• 极化性: 48.572136 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.99
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7