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

• ChemBase编号: 710280
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3(CC3)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C19H23N3O4S/c1-13-9-16(21-26-13)11-20-27(24,25)17-4-3-15-12-22(8-5-14(15)10-17)18(23)19(2)6-7-19/h3-4,9-10,20H,5-8,11-12H2,1-2H3
• InChIKey: MNJUNORBRPDJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7169836
• LogD (pH = 7.4): 1.7162445
• Log P: 1.7169945
• 摩尔折射率: 101.8184 cm^3
• 极化性: 39.31733 Å^3
• 极化表面积: 92.51 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: 1
• Log P: 1.38
• LOG S: -3.22
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4