methyl 1-({4-[3-(pyridin-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 334509
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CCc2ncccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccccn1
• InChI: InChI=1S/C25H31N3O4/c1-31-25(30)20-9-12-27(13-10-20)17-19-5-7-23-21(16-19)18-28(14-15-32-23)24(29)8-6-22-4-2-3-11-26-22/h2-5,7,11,16,20H,6,8-10,12-15,17-18H2,1H3
• InChIKey: JFWWAMZSPHLOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(pyridin-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(pyridin-2-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(2-pyridinyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4246272
• LogD (pH = 7.4): 1.3538921
• Log P: 1.9078943
• 摩尔折射率: 121.802 cm^3
• 极化性: 47.518593 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.4
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6