3-(furan-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one

• ChemBase编号: 456016
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)CC(c1ccco1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C31H33N3O3/c1-33(16-14-27-10-5-6-15-32-27)22-24-12-13-29-26(20-24)23-34(17-19-37-29)31(35)21-28(30-11-7-18-36-30)25-8-3-2-4-9-25/h2-13,15,18,20,28H,14,16-17,19,21-23H2,1H3
• InChIKey: RLYYDKBHIIGWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylpropan-1-one
• 别名: ({4-[3-(2-furyl)-3-phenylpropanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1429595
• LogD (pH = 7.4): 2.8113256
• Log P: 4.2610474
• 摩尔折射率: 144.9761 cm^3
• 极化性: 56.09659 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9