N,N-dimethyl-3-{[(2-methylphenyl)methyl]amino}-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 734598
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(CC2)cccc3)cc(c1)NCc1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N(C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O3S/c1-19-8-4-5-10-21(19)17-27-24-14-23(15-25(16-24)33(31,32)28(2)3)26(30)29-13-12-20-9-6-7-11-22(20)18-29/h4-11,14-16,27H,12-13,17-18H2,1-3H3
• InChIKey: VLOYZAPCMNVUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[(2-methylphenyl)methyl]amino}-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethyl-5-{[(2-methylphenyl)methyl]amino}benzenesulfonamide
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,N-dimethyl-5-[(2-methylbenzyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 17.814621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7995694
• LogD (pH = 7.4): 3.7996542
• Log P: 3.7996554
• 摩尔折射率: 134.6509 cm^3
• 极化性: 50.834114 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 4.45
• LOG S: -6.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5