methyl 4-({2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}carbamoyl)butanoate

• ChemBase编号: 744143
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCCC(=O)OC)cccc2)c1c(OC)cccc1
• Canonical SMILES: COC(=O)CCCC(=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C24H30N2O5/c1-29-21-11-6-4-9-19(21)22-17-26(16-18-8-3-5-10-20(18)31-22)15-14-25-23(27)12-7-13-24(28)30-2/h3-6,8-11,22H,7,12-17H2,1-2H3,(H,25,27)
• InChIKey: QOUNDJVONLQQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}carbamoyl)butanoate
• 别名: methyl 5-({2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}amino)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.472813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89899796
• LogD (pH = 7.4): 2.4167485
• Log P: 2.6492035
• 摩尔折射率: 117.4979 cm^3
• 极化性: 46.14017 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.42
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8