4-(2,3-dimethyl-1H-indole-7-carbonyl)-7-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 530196
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccc2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H33N5O2/c1-21-22(2)32-29-25(21)6-5-7-26(29)30(36)35-16-17-37-27-10-9-23(18-24(27)20-35)19-33-12-14-34(15-13-33)28-8-3-4-11-31-28/h3-11,18,32H,12-17,19-20H2,1-2H3
• InChIKey: JESXIOGUWZNMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.079752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5190718
• LogD (pH = 7.4): 4.2545342
• Log P: 4.5346813
• 摩尔折射率: 148.5619 cm^3
• 极化性: 56.81451 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 4.27
• LOG S: -6.78
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4