3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 752998
• 分子式: C27H31N3O5S
• 平均质量: 509.61714
• 单一同位素质量: 509.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1cc2c(OCCO2)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)C(=O)N[C@H](c1ccccc1)C)C
• InChI: InChI=1S/C27H31N3O5S/c1-18(2)30-36(32,33)24-15-22(27(31)29-19(3)21-7-5-4-6-8-21)14-23(16-24)28-17-20-9-10-25-26(13-20)35-12-11-34-25/h4-10,13-16,18-19,28,30H,11-12,17H2,1-3H3,(H,29,31)/t19-/m0/s1
• InChIKey: VDYPZWXFSSCJSI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]benzamide
• 别名: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.939214
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5019803
• LogD (pH = 7.4): 3.5009727
• Log P: 3.502084
• 摩尔折射率: 141.0503 cm^3
• 极化性: 54.12086 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.3
• LOG S: -6.6
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7