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

• ChemBase编号: 407714
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: C(=O)(C1CN(Cc2cc3CN(Cc4ccc(cc4)OCCO)CCOc3cc2)CCC1)N(CC)CC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)CN1CCCC(C1)C(=O)N(CC)CC
• InChI: InChI=1S/C29H41N3O4/c1-3-32(4-2)29(34)25-6-5-13-30(21-25)20-24-9-12-28-26(18-24)22-31(14-16-36-28)19-23-7-10-27(11-8-23)35-17-15-33/h7-12,18,25,33H,3-6,13-17,19-22H2,1-2H3
• InChIKey: VNYNZYKOTWFTQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5603188
• LogD (pH = 7.4): 1.5055703
• Log P: 2.9865866
• 摩尔折射率: 144.3464 cm^3
• 极化性: 55.995255 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -2.85
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8