N-{1-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide

• ChemBase编号: 613362
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C27H30N4O5/c1-34-24-5-2-4-21-17-30(12-3-13-36-25(21)24)27(33)20-6-8-23(9-7-20)31-18-22(16-28-31)29-26(32)19-10-14-35-15-11-19/h2,4-9,16,18-19H,3,10-15,17H2,1H3,(H,29,32)
• InChIKey: UVADPOUEGJUNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]pyrazol-4-yl}oxane-4-carboxamide
• 别名: N-(1-{4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]phenyl}-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3133292
• LogD (pH = 7.4): 2.3133173
• Log P: 2.3133383
• 摩尔折射率: 137.3406 cm^3
• 极化性: 51.886948 Å^3
• 极化表面积: 94.92 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.82
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4