N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 670546
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3[nH]cc(c3)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C20H22N4O4S/c1-13-7-19(21-10-13)20(25)24-6-5-15-9-18(4-3-16(15)12-24)29(26,27)22-11-17-8-14(2)28-23-17/h3-4,7-10,21-22H,5-6,11-12H2,1-2H3
• InChIKey: AEQSVUINRRMBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7486544
• LogD (pH = 7.4): 1.7479149
• Log P: 1.7486651
• 摩尔折射率: 110.2662 cm^3
• 极化性: 41.53934 Å^3
• 极化表面积: 108.3 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.35
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4