2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 414129
• 分子式: C19H18ClNO4
• 平均质量: 359.80352
• 单一同位素质量: 359.09243574
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C19H18ClNO4/c20-15-9-18-17(24-5-6-25-18)7-13(15)8-19(23)21-10-12-3-1-2-4-14(12)16(22)11-21/h1-4,7,9,16,22H,5-6,8,10-11H2
• InChIKey: BQALZKDNNSHQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• 别名: 2-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.03466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2139463
• LogD (pH = 7.4): 2.213946
• Log P: 2.2139463
• 摩尔折射率: 93.8731 cm^3
• 极化性: 36.425304 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2