3-(9H-fluoren-2-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 823982
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H29N3O4/c1-36-27-17-28(34)33-13-12-32(11-10-26(33)29(27)30(35)31-18-23-6-4-14-37-23)19-20-8-9-25-22(15-20)16-21-5-2-3-7-24(21)25/h2-9,14-15,17H,10-13,16,18-19H2,1H3,(H,31,35)
• InChIKey: RLJGTFUHICFFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(9H-fluoren-2-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(9H-fluoren-2-ylmethyl)-N-(furan-2-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(9H-fluoren-2-ylmethyl)-N-(2-furylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66493934
• LogD (pH = 7.4): 2.3664117
• Log P: 2.8334496
• 摩尔折射率: 144.7211 cm^3
• 极化性: 55.396572 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.47
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5