4-[(4-methoxynaphthalen-1-yl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 454109
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(N2CCN(Cc3cc4CN(Cc5c6c(c(cc5)OC)cccc6)CCOc4cc3)CC2)ncccn1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C30H33N5O2/c1-36-29-10-8-24(26-5-2-3-6-27(26)29)21-34-17-18-37-28-9-7-23(19-25(28)22-34)20-33-13-15-35(16-14-33)30-31-11-4-12-32-30/h2-12,19H,13-18,20-22H2,1H3
• InChIKey: LIKVRMICRJODPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(4-methoxynaphthalen-1-yl)methyl]-7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(4-methoxy-1-naphthyl)methyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8755489
• LogD (pH = 7.4): 3.8066459
• Log P: 4.5766373
• 摩尔折射率: 148.3225 cm^3
• 极化性: 57.768005 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.98
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5