1-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol

• ChemBase编号: 452159
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: c12cc(C(CC(C)C)O)ccc2OCCN(C1)CC1CC1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)CC1CC1)O)C
• InChI: InChI=1S/C18H27NO2/c1-13(2)9-17(20)15-5-6-18-16(10-15)12-19(7-8-21-18)11-14-3-4-14/h5-6,10,13-14,17,20H,3-4,7-9,11-12H2,1-2H3
• InChIKey: RHBHIIKAXYNEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
• 别名: 1-[4-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.459434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6807795
• LogD (pH = 7.4): 2.4540582
• Log P: 3.269359
• 摩尔折射率: 85.9452 cm^3
• 极化性: 33.788864 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.16
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4