N-(butan-2-yl)-7-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 775531
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(CC)C)CCc2cc1)NCc1sccc1
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1cccs1)C
• InChI: InChI=1S/C19H25N3O3S2/c1-3-14(2)21-19(23)22-9-8-15-6-7-18(11-16(15)13-22)27(24,25)20-12-17-5-4-10-26-17/h4-7,10-11,14,20H,3,8-9,12-13H2,1-2H3,(H,21,23)
• InChIKey: KKKOXNVRLLSEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-7-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(sec-butyl)-7-[(thiophen-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(sec-butyl)-7-{[(2-thienylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.098224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.834513
• LogD (pH = 7.4): 2.8337526
• Log P: 2.8345227
• 摩尔折射率: 108.0034 cm^3
• 极化性: 42.061108 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.99
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5