2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 829756
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1c(sc2c1CCCC2)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H26N2O2S/c1-23-16-6-4-5-15(11-16)12-17-13-22(9-10-24-17)14-20-21-18-7-2-3-8-19(18)25-20/h4-6,11,17H,2-3,7-10,12-14H2,1H3
• InChIKey: QSFSCYIWDYEZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1167035
• LogD (pH = 7.4): 3.7813904
• Log P: 3.8019412
• 摩尔折射率: 100.7081 cm^3
• 极化性: 39.14784 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.7
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4