2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase编号: 217521
• 分子式: C30H26N4O7S
• 平均质量: 586.61504
• 单一同位素质量: 586.15222019
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C30H26N4O7S/c1-16(29(35)33-15-17-4-7-19(8-5-17)42(31,37)38)41-18-6-10-23-22(14-18)20-12-13-32-26-21-9-11-24(39-2)28(40-3)25(21)30(36)34(23)27(20)26/h4-14,16H,15H2,1-3H3,(H,33,35)(H2,31,37,38)
• InChIKey: FJTODIGQFYJPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC传统名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-[(4-sulfamoylphenyl)methyl]propanamide

登记号

• PubChem SID: 164273431
• PubChem CID: 16407532

理论计算性质

• Acid pKa: 10.217051
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.4249496
• LogD (pH = 7.4): 2.4273734
• Log P: 2.4279978
• 摩尔折射率: 153.4198 cm^3
• 极化性: 63.39261 Å^3
• 极化表面积: 151.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds