2-methoxy-1-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 514985
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H27N3O3/c1-20-13-16-7-4-3-6-15(16)12-17(20)19(24)22-9-5-8-21(10-11-22)18(23)14-25-2/h3-4,6-7,17H,5,8-14H2,1-2H3
• InChIKey: BCEZMYRJEZPIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4242216
• LogD (pH = 7.4): 0.04521634
• Log P: 0.24473232
• 摩尔折射率: 96.9959 cm^3
• 极化性: 37.446823 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3