3-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 865352
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC=C)ccc1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cccc(c1)S(=O)(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3S/c1-2-11-21-20(24)17-7-5-8-18(15-17)27(25,26)22-12-14-23-13-10-16-6-3-4-9-19(16)23/h2-9,15,22H,1,10-14H2,(H,21,24)
• InChIKey: IPUXVUBOBUJGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-{[2-(2,3-dihydroindol-1-yl)ethyl]sulfamoyl}-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-3-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.879859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5572996
• LogD (pH = 7.4): 2.556889
• Log P: 2.558172
• 摩尔折射率: 108.0776 cm^3
• 极化性: 41.01303 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.4
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7