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

• ChemBase编号: 316707
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1(CC(=O)N(CC2CN(CC(C)C)CC2)C)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N(CC2CCN(C2)CC(C)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H39N3O3/c1-21(2)15-30-14-13-22(17-30)16-29(3)28(32)20-31-18-23-9-5-7-11-25(23)34-27(19-31)24-10-6-8-12-26(24)33-4/h5-12,21-22,27H,13-20H2,1-4H3
• InChIKey: KTMOLJJWWDOPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.091158
• LogD (pH = 7.4): 1.0924574
• Log P: 3.6591063
• 摩尔折射率: 136.8546 cm^3
• 极化性: 53.545013 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.67
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6