1-[5-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 698717
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2Cc3c(OCC2)ccc(c3)CN2C[C@H](O[C@H](C2)C)C)ccc1C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C27H34N4O4/c1-18-4-6-22(13-24(18)31-9-8-28-27(31)33)26(32)30-10-11-34-25-7-5-21(12-23(25)17-30)16-29-14-19(2)35-20(3)15-29/h4-7,12-13,19-20H,8-11,14-17H2,1-3H3,(H,28,33)/t19-,20+
• InChIKey: RURKUKGLCOCKLT-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(7-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-(5-{[7-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9384219
• LogD (pH = 7.4): 2.375595
• Log P: 2.556365
• 摩尔折射率: 135.1159 cm^3
• 极化性: 51.498997 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.28
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4