3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide

• ChemBase编号: 423558
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCc1cc3c(OCO3)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)CCc2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-32-24-9-5-3-7-22(24)27-18-30(17-21-6-2-4-8-23(21)35-27)15-14-29-28(31)13-11-20-10-12-25-26(16-20)34-19-33-25/h2-10,12,16,27H,11,13-15,17-19H2,1H3,(H,29,31)
• InChIKey: ZZXGEZNOORXVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.276727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3858144
• LogD (pH = 7.4): 3.903565
• Log P: 4.13602
• 摩尔折射率: 132.3243 cm^3
• 极化性: 51.902122 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.83
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7