2-cyclopentyl-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 717316
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)CC2CCCC2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1CCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C24H29NO4/c1-27-21-9-5-8-18(14-21)19-13-20-16-25(23(26)12-17-6-3-4-7-17)10-11-29-24(20)22(15-19)28-2/h5,8-9,13-15,17H,3-4,6-7,10-12,16H2,1-2H3
• InChIKey: NPCYMBLNUCBMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(cyclopentylacetyl)-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.001758
• LogD (pH = 7.4): 4.0017586
• Log P: 4.0017586
• 摩尔折射率: 112.605 cm^3
• 极化性: 45.152924 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.77
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3