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

• ChemBase编号: 579766
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: C(=O)(C1CN(Cc2cc3c(OCCN(C3)C/C=C/c3occc3)cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C/C=C/c1ccco1)CC
• InChI: InChI=1S/C27H37N3O3/c1-3-30(4-2)27(31)23-8-5-14-29(20-23)19-22-11-12-26-24(18-22)21-28(15-17-33-26)13-6-9-25-10-7-16-32-25/h6-7,9-12,16,18,23H,3-5,8,13-15,17,19-21H2,1-2H3/b9-6+
• InChIKey: BWWOCVSOCAATAD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-({4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({4-[(2E)-3-(2-furyl)-2-propen-1-yl]-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): -0.6111172
• LogD (pH = 7.4): 2.1187956
• Log P: 3.504522
• 摩尔折射率: 134.3004 cm^3
• 极化性: 51.405003 Å^3
• 极化表面积: 49.16 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: 4.66
• LOG S: -3.7
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6