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

• ChemBase编号: 623405
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4nc5c(cc4)cccc5)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(n1)cccc2)CC
• InChI: InChI=1S/C30H38N4O2/c1-3-34(4-2)30(35)25-9-7-15-32(20-25)19-23-11-14-29-26(18-23)21-33(16-17-36-29)22-27-13-12-24-8-5-6-10-28(24)31-27/h5-6,8,10-14,18,25H,3-4,7,9,15-17,19-22H2,1-2H3
• InChIKey: VWYKXIDWKBCQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1565192
• LogD (pH = 7.4): 2.7110736
• Log P: 4.0734863
• 摩尔折射率: 144.99 cm^3
• 极化性: 57.683594 Å^3
• 极化表面积: 48.91 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: 4.76
• LOG S: -3.12
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5