6-methoxy-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 628431
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(s1)CN1Cc2c(cc(cc2)OC)CC1)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2S/c1-22-16-3-2-15-12-20(5-4-14(15)10-16)13-17-11-19-18(24-17)21-6-8-23-9-7-21/h2-3,10-11H,4-9,12-13H2,1H3
• InChIKey: BGIWQTKQRVJLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6-methoxy-2-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0732157
• LogD (pH = 7.4): 2.6256685
• Log P: 2.8863585
• 摩尔折射率: 96.955 cm^3
• 极化性: 36.765747 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.53
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4