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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

• ChemBase编号: 217238
• 分子式: C33H31N3O7
• 平均质量: 581.61514
• 单一同位素质量: 581.21620035
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1cc(c(cc1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)C(Oc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)C)ccc1OC
• InChI: InChI=1S/C33H31N3O7/c1-18(32(37)35-14-12-19-6-10-25(39-2)27(16-19)41-4)43-20-7-9-24-23(17-20)21-13-15-34-29-22-8-11-26(40-3)31(42-5)28(22)33(38)36(24)30(21)29/h6-11,13,15-18H,12,14H2,1-5H3,(H,35,37)
• InChIKey: YNXUUGHFHGXAPY-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-[2-(3,4-dimethoxyphenyl)ethyl]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-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

登记号

• PubChem SID: 164273148
• PubChem CID: 16407333

理论计算性质

• Acid pKa: 14.839071
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.792245
• LogD (pH = 7.4): 3.7952473
• Log P: 3.7952857
• 摩尔折射率: 158.9433 cm^3
• 极化性: 65.01523 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 10
• 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