N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 475525
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)C(N1CCCC1)c1cnccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)C(c2cccnc2)N2CCCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-35-26-13-5-3-11-24(26)27-21-32(20-23-9-2-4-12-25(23)36-27)18-15-31-29(34)28(33-16-6-7-17-33)22-10-8-14-30-19-22/h2-5,8-14,19,27-28H,6-7,15-18,20-21H2,1H3,(H,31,34)
• InChIKey: SLJCRELKIUPRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.045650184
• LogD (pH = 7.4): 2.8378568
• Log P: 3.249931
• 摩尔折射率: 140.4055 cm^3
• 极化性: 54.8655 Å^3
• 极化表面积: 66.93 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: 4.21
• LOG S: -3.71
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7