7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 446845
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C29H38N4O2/c1-3-33-21-27(23(2)30-33)20-32-15-16-34-29-10-9-25(17-26(29)19-32)18-31-13-11-28(12-14-31)35-22-24-7-5-4-6-8-24/h4-10,17,21,28H,3,11-16,18-20,22H2,1-2H3
• InChIKey: HKXWAKOIJFGUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -0.2396088
• LogD (pH = 7.4): 2.68403
• Log P: 3.8530138
• 摩尔折射率: 153.5818 cm^3
• 极化性: 54.912792 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.47
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7