N,N-diethyl-1-({4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 446797
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4oc(cc4)C)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)C)CC
• InChI: InChI=1S/C26H37N3O3/c1-4-29(5-2)26(30)22-7-6-12-27(17-22)16-21-9-11-25-23(15-21)18-28(13-14-31-25)19-24-10-8-20(3)32-24/h8-11,15,22H,4-7,12-14,16-19H2,1-3H3
• InChIKey: LDXQQYKCLFPFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({4-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-({4-[(5-methylfuran-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({4-[(5-methyl-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3532933
• LogD (pH = 7.4): 1.6421313
• Log P: 3.0941677
• 摩尔折射率: 129.1315 cm^3
• 极化性: 49.64567 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.61
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5