2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide

• ChemBase编号: 731593
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: C1(=S)N[C@H](CC(=O)NCCN2Cc3c(OC(C2)c2ccccc2)cccc3)C[C@H](N1)C
• Canonical SMILES: O=C(C[C@@H]1C[C@@H](C)NC(=S)N1)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2S/c1-17-13-20(27-24(31)26-17)14-23(29)25-11-12-28-15-19-9-5-6-10-21(19)30-22(16-28)18-7-3-2-4-8-18/h2-10,17,20,22H,11-16H2,1H3,(H,25,29)(H2,26,27,31)/t17-,20+,22?/m1/s1
• InChIKey: ASCAZSQXAAXJBI-QIFHVCNWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]acetamide
• 别名: 2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.190503
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6133961
• LogD (pH = 7.4): 2.2759726
• Log P: 2.6680558
• 摩尔折射率: 126.8239 cm^3
• 极化性: 49.683643 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 3.58
• LOG S: -6.0
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6