N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 461248
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C28H33N3O5/c1-20(24-8-6-18-36-24)29(2)28(33)27-23-13-15-30(16-17-31(23)26(32)19-25(27)35-4)14-5-7-21-9-11-22(34-3)12-10-21/h5-12,18-20H,13-17H2,1-4H3/b7-5+
• InChIKey: ITGQEVXQFAUNIW-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86862195
• LogD (pH = 7.4): 2.0684633
• Log P: 2.1601715
• 摩尔折射率: 142.003 cm^3
• 极化性: 53.13933 Å^3
• 极化表面积: 75.46 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: 0
• Log P: 3.23
• LOG S: -3.4
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6