[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methylamine

• ChemBase编号: 389734
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN(Cc2n[nH]c(c2)C2CC2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C25H30N4O4/c1-28(15-20-12-22(27-26-20)18-4-5-18)13-17-3-7-23-19(11-17)14-29(9-10-32-23)25(30)24-8-6-21(33-24)16-31-2/h3,6-8,11-12,18H,4-5,9-10,13-16H2,1-2H3,(H,26,27)
• InChIKey: CQMGLBYONYHFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({4-[5-(methoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-({4-[5-(methoxymethyl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74942863
• LogD (pH = 7.4): 2.0691714
• Log P: 2.197396
• 摩尔折射率: 126.5357 cm^3
• 极化性: 47.646816 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.24
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 7