7-chloro-4-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 390716
• 分子式: C27H35ClN4O2
• 平均质量: 483.0454
• 单一同位素质量: 482.24485406
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3Cc4c(OCC3)ccc(c4)Cl)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C27H35ClN4O2/c1-2-29-13-15-31(16-14-29)27(33)21-3-6-24(7-4-21)30-11-9-25(10-12-30)32-17-18-34-26-8-5-23(28)19-22(26)20-32/h3-8,19,25H,2,9-18,20H2,1H3
• InChIKey: YGXZAEFGDBVTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]piperidin-4-yl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07462329
• LogD (pH = 7.4): 3.0457864
• Log P: 3.6093373
• 摩尔折射率: 139.5198 cm^3
• 极化性: 53.070515 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.11
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3