N-ethyl-7-{[3-(1H-imidazol-1-yl)propyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 543363
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCC)CCc2cc1)NCCCn1cncc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCCn1cncc1
• InChI: InChI=1S/C18H25N5O3S/c1-2-20-18(24)23-10-6-15-4-5-17(12-16(15)13-23)27(25,26)21-7-3-9-22-11-8-19-14-22/h4-5,8,11-12,14,21H,2-3,6-7,9-10,13H2,1H3,(H,20,24)
• InChIKey: BVLKRJYJUQJKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-{[3-(1H-imidazol-1-yl)propyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-ethyl-7-{[3-(imidazol-1-yl)propyl]sulfamoyl}-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-ethyl-7-({[3-(1H-imidazol-1-yl)propyl]amino}sulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.115353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30788767
• LogD (pH = 7.4): 0.15555197
• Log P: 0.2249574
• 摩尔折射率: 104.364 cm^3
• 极化性: 40.233818 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.97
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6