N-butyl-7-[(oxolan-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 763679
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NCCCC)CCc2cc1)NCC1OCCC1
• Canonical SMILES: CCCCNC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C19H29N3O4S/c1-2-3-9-20-19(23)22-10-8-15-6-7-18(12-16(15)14-22)27(24,25)21-13-17-5-4-11-26-17/h6-7,12,17,21H,2-5,8-11,13-14H2,1H3,(H,20,23)
• InChIKey: LNWWKFQXIPGSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6437413
• LogD (pH = 7.4): 1.6429965
• Log P: 1.6437508
• 摩尔折射率: 104.9378 cm^3
• 极化性: 41.151314 Å^3
• 极化表面积: 87.74 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: 2.04
• LOG S: -3.83
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6