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

• ChemBase编号: 363907
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H33N5O2/c36-30(11-9-24-20-32-27-6-2-1-5-26(24)27)35-17-18-37-28-10-8-23(19-25(28)22-35)21-33-13-15-34(16-14-33)29-7-3-4-12-31-29/h1-8,10,12,19-20,32H,9,11,13-18,21-22H2
• InChIKey: GLCAMAMUWFGEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-(7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(1H-indol-3-yl)propanoyl]-7-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2308035
• LogD (pH = 7.4): 3.966276
• Log P: 4.246433
• 摩尔折射率: 147.0234 cm^3
• 极化性: 57.1908 Å^3
• 极化表面积: 64.7 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.97
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6