1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 479401
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)CCc2ccc(cc2)C)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc(cc1)C)CCc1ccccn1
• InChI: InChI=1S/C28H33N3O2/c1-22-6-8-23(9-7-22)11-13-28(32)31-17-18-33-27-12-10-24(19-25(27)21-31)20-30(2)16-14-26-5-3-4-15-29-26/h3-10,12,15,19H,11,13-14,16-18,20-21H2,1-2H3
• InChIKey: YYOZQBSYFHWDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: N-methyl-N-({4-[3-(4-methylphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2532649
• LogD (pH = 7.4): 2.921631
• Log P: 4.3713527
• 摩尔折射率: 132.9058 cm^3
• 极化性: 51.419384 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8