2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 717524
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2N(Cc3c(C2)cccc3)C)cc1)N
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O3S/c1-21-12-15-5-3-2-4-14(15)10-17(21)18(22)20-11-13-6-8-16(9-7-13)25(19,23)24/h2-9,17H,10-12H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: TYKXUZMUCZZGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(4-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.217479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06481597
• LogD (pH = 7.4): 1.2606015
• Log P: 1.391708
• 摩尔折射率: 97.2296 cm^3
• 极化性: 38.24445 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4