3-(3-methyl-1H-pyrazol-1-yl)-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 644936
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)CCn2nc(cc2)C)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)CCn1ccc(n1)C
• InChI: InChI=1S/C27H33N5O3/c1-21-6-13-32(29-21)14-9-27(33)31-15-16-34-26-5-4-22(17-23(26)20-31)19-30-11-7-24(8-12-30)35-25-3-2-10-28-18-25/h2-6,10,13,17-18,24H,7-9,11-12,14-16,19-20H2,1H3
• InChIKey: CFOVSMGQXJZKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.84487814
• LogD (pH = 7.4): 0.960132
• Log P: 1.6590941
• 摩尔折射率: 145.4293 cm^3
• 极化性: 51.91153 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.69
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7